diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt new file mode 100644 index 0000000000..c757d6da37 --- /dev/null +++ b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt @@ -0,0 +1,98 @@ + +Pt +1 X u0 p0 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + + +H2OX +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + + +CO2X +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} + + +OX +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + + +CH3X +1 C u0 p0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 H u0 p0 {1,S} +5 X u0 p0 {1,S} + +CH2X +1 C u0 p0 {2,S} {3,S} {4,D} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 X u0 p0 {1,D} + +CHX +1 C u0 p0 {2,S} {3,T} +2 H u0 p0 {1,S} +3 X u0 p0 {1,T} + +CX +1 C u0 p0 {2,Q} +2 X u0 p0 {1,Q} + +HX +1 H u0 p0 {2,S} +2 X u0 p0 {1,S} + + +HOX +1 O u0 p2 {2,S} {3,S} +2 H u0 p0 {1,S} +3 X u0 p0 {1,S} + + +OCX +1 C u0 p0 {2,D} {3,D} +2 O u0 p2 {1,D} +3 X u0 p0 {1,D} + + diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py new file mode 100644 index 0000000000..a15b9ce0e6 --- /dev/null +++ b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py @@ -0,0 +1,543 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Deutschmann_Pt" +shortDesc = u"" +longDesc = u""" +test surface mechanism: based upon Olaf Deutschmann's work: +"Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations" +Quiceno et al +Applied Catalysis, 2006, 303, 166-176 +""" + +entry( + index = 1, + label = "H2 + Pt + Pt <=> HX + HX", + kinetics = StickingCoefficient( + A = 4.6E-2, + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R1""" +) + +#CFG: O2 is a special case: we need to treat it separately +entry( + index = 2, + label = "O2 + Pt + Pt <=> OX + OX", + kinetics = SurfaceArrhenius( + A=(1.89E17, 'm^2/(mol*s)'), + n = -0.5, + Ea=(0.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R2""" +) + +#endothermic - reverse of R34 +#entry( +# index = 3, +# label = "CH4 + Pt + Pt <=> CH3X + HX", +# kinetics = StickingCoefficient( +# A = 9.0E-4, +# n = 0, +# Ea=(72000, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R3""" +#) + +entry( + index = 4, + label = "CH4 + OX + Pt <=> CH3X + HOX", + kinetics = SurfaceArrhenius( + A=(5.0E14, 'm^2/(mol*s)'), + n = 0.7, + Ea=(42000.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R4""" +) + +entry( + index = 5, + label = "CH4 + HOX + Pt <=> CH3X + H2OX", + kinetics = StickingCoefficient( + A = 1.0, + n = 0, + Ea=(10000, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R5""" +) + +entry( + index = 6, + label = "H2O + Pt <=> H2OX", + kinetics = StickingCoefficient( + A = 7.5E-1, + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R6. H2OX is vdW H2O.""" +) + +entry( + index = 7, + label = "CO2 + Pt <=> CO2X", + kinetics = StickingCoefficient( + A = 5.0E-3, + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R7. H2OX is vdW CO2.""" +) + +#CFG: CO is a special case: we need to treat it separately +entry( + index = 8, + label = "CO + Pt <=> OCX", + kinetics = StickingCoefficient( + A = 8.4E-1, + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R8""" +) + + +#endothermic - reverse of R1 +#entry( +# index = 9, +# label = "HX + HX <=> Pt + Pt + H2", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(67400.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R9""" +#) + +#endothermic - reverse of R2 +#entry( +# index = 10, +# label = "OX + OX <=> Pt + Pt + O2", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(235500.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R10""" +#) + +#endothermic - reverse of R6 +#entry( +# index = 11, +# label = "H2OX <=> H2O + Pt", +# kinetics = SurfaceArrhenius( +# A=(4.5E8, 'm^2/(mol*s)'), +# n = 0, +# Ea=(41800.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R11. H2OX is vdW H2O.""" +#) + +#endothermic - reverse of R8 +#entry( +# index = 12, +# label = "OCX <=> CO + Pt", +# kinetics = SurfaceArrhenius( +# A=(1.0E11, 'm^2/(mol*s)'), +# n = 0, +# Ea=(146000.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R12""" +#) + +#endothermic - reverse of R7 +#entry( +# index = 13, +# label = "CO2X <=> CO2 + Pt", +# kinetics = SurfaceArrhenius( +# A=(1.0E9, 'm^2/(mol*s)'), +# n = 0, +# Ea=(27100.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R13. CO2X is vdW CO2.""" +#) + +entry( + index = 14, + label = "CX + OX <=> OCX + Pt", + kinetics = SurfaceArrhenius( + A=(3.7E15, 'm^2/(mol*s)'), + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R14""" +) + +#endothermic - reverse of R14 +#entry( +# index = 15, +# label = "OCX + Pt <=> CX + OX", +# kinetics = SurfaceArrhenius( +# A=(3.7E15, 'm^2/(mol*s)'), +# n = 0, +# Ea=(236500, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R15""" +#) + +#There is an error in the paper. This value is consistent with the file on the DETCHEM mechanisms website. +entry( + index = 16, + label = "OCX + OX <=> CO2X + Pt", + kinetics = SurfaceArrhenius( + A=(3.7E17, 'm^2/(mol*s)'), + n = 0, + Ea=(117600, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R16. CO2X is vdW CO2.""" +) + + +#endothermic - reverse of R16 +#entry( +# index = 17, +# label = "CO2X + Pt <=> OCX + OX", +# kinetics = SurfaceArrhenius( +# A=(3.7E15, 'm^2/(mol*s)'), +# n = 0, +# Ea=(173300, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R17. CO2X is vdW CO2.""" +#) + +#endothermic - reverse of R19 +#entry( +# index = 18, +# label = "OCX + HOX <=> CO2X + HX", +# kinetics = SurfaceArrhenius( +# A=(1.0E15, 'm^2/(mol*s)'), +# n = 0, +# Ea=(38700, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R18. CO2X is vdW CO2.""" +#) + + +entry( + index = 19, + label = "CO2X + HX <=> OCX + HOX", + kinetics = SurfaceArrhenius( + A=(1.0E15, 'm^2/(mol*s)'), + n = 0, + Ea=(8400, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R19. CO2X is vdW CO2.""" +) + +#endothermic - reverse of R21 +#entry( +# index = 20, +# label = "CH3X + Pt <=> CH2X + HX", +# kinetics = SurfaceArrhenius( +# A=(1.26E18, 'm^2/(mol*s)'), +# n = 0, +# Ea=(70300, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R20""" +#) + +entry( + index = 21, + label = "CH2X + HX <=> CH3X + Pt", + kinetics = SurfaceArrhenius( + A=(3.09E18, 'm^2/(mol*s)'), + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R21""" +) + +#endothermic - reverse of R23 +#entry( +# index = 22, +# label = "CH2X + Pt <=> CHX + HX", +# kinetics = SurfaceArrhenius( +# A=(7.31E18, 'm^2/(mol*s)'), +# n = 0, +# Ea=(58900, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R22""" +#) + + +entry( + index = 23, + label = "CHX + HX <=> CH2X + Pt", + kinetics = SurfaceArrhenius( + A=(3.09E18, 'm^2/(mol*s)'), + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R23""" +) + +entry( + index = 24, + label = "CHX + Pt <=> CX + HX", + kinetics = SurfaceArrhenius( + A=(3.09E18, 'm^2/(mol*s)'), + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R24""" +) + +#endothermic - reverse of R24 +#entry( +# index = 25, +# label = "CX + HX <=> CHX + Pt", +# kinetics = SurfaceArrhenius( +# A=(1.25E18, 'm^2/(mol*s)'), +# n = 0, +# Ea=(138000, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R25""" +#) + +entry( + index = 26, + label = "HX + OX <=> HOX + Pt", + kinetics = SurfaceArrhenius( + A=(1.28E17, 'm^2/(mol*s)'), + n = 0, + Ea=(11200, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R26""" +) + +#endothermic - reverse of R26 +#entry( +# index = 27, +# label = "HOX + Pt <=> HX + OX", +# kinetics = SurfaceArrhenius( +# A=(7.39E15, 'm^2/(mol*s)'), +# n = 0, +# Ea=(77300, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R27""" +#) + +#endothermic - reverse of R33 +#entry( +# index = 28, +# label = "H2OX + Pt <=> HX + HOX", +# kinetics = SurfaceArrhenius( +# A=(1.15E15, 'm^2/(mol*s)'), +# n = 0, +# Ea=(101400, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R28. H2OX is vdW H2O.""" +#) + +#endothermic - reverse of R30 +#entry( +# index = 29, +# label = "HOX + HOX <=> H2OX + OX", +# kinetics = SurfaceArrhenius( +# A=(7.4E16, 'm^2/(mol*s)'), +# n = 0, +# Ea=(74000, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R29. H2OX is vdW H2O.""" +#) + + +entry( + index = 30, + label = "H2OX + OX <=> HOX + HOX", + kinetics = SurfaceArrhenius( + A=(1.0E16, 'm^2/(mol*s)'), + n = 0, + Ea=(43100, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R30. H2OX is vdW H2O.""" +) + + +#endothermic - reverse of R32 +#entry( +# index = 31, +# label = "H2 + CX <=> CH2X", +# kinetics = StickingCoefficient( +# A = 4.0E-2, +# n = 0, +# Ea=(29700, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R31""" +#) + +entry( + index = 32, + label = "CH2X <=> H2 + CX", + kinetics = SurfaceArrhenius( + A=(7.69E9, 'm^2/(mol*s)'), + n = 0, + Ea=(25100, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R32""" +) + +entry( + index = 33, + label = "HX + HOX <=> H2OX + Pt", + kinetics = SurfaceArrhenius( + A=(2.04E17, 'm^2/(mol*s)'), + n = 0, + Ea=(66220, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R33. H2OX is vdW H2O.""" +) + + +entry( + index = 34, + label = "CH3X + HX <=> CH4 + Pt + Pt", + kinetics = SurfaceArrhenius( + A=(3.3E17, 'm^2/(mol*s)'), + n = 0, + Ea=(50000, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R34""" +) + +#endothermic - reverse of R5 +#entry( +# index = 35, +# label = "CH3X + H2OX <=> CH4 + HOX + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(110600, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R35. H2OX is vdW H2O.""" +#) + +#endothermic - reverse of R4 +#entry( +# index = 36, +# label = "CH3X + HOX <=> CH4 + OX + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(87900, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R36""" +#) diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt new file mode 100644 index 0000000000..8fed0f644f --- /dev/null +++ b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt @@ -0,0 +1,225 @@ + +Pt +1 X u0 p0 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + + + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + + +H2OX +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + + +CO2X +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} + + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OX +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3OHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 + + +O +1 O u2 p2 c0 + +OX +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CH3 +1 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 H u0 p0 {1,S} + +CH3X +1 C u0 p0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 H u0 p0 {1,S} +5 X u0 p0 {1,S} + +CH2 +1 C u2 p0 {2,S} {3,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} + +CH2X +1 C u0 p0 {2,S} {3,S} {4,D} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 X u0 p0 {1,D} + +CH +1 C u3 p0 {2,S} +2 H u0 p0 {1,S} + +CHX +1 C u0 p0 {2,S} {3,T} +2 H u0 p0 {1,S} +3 X u0 p0 {1,T} + +C +1 C u2 p1 c0 + +CX +1 C u0 p0 {2,Q} +2 X u0 p0 {1,Q} + +H +1 H u1 p0 c0 + +HX +1 H u0 p0 {2,S} +2 X u0 p0 {1,S} + + +OH +1 O u1 p2 {2,S} +2 H u0 p0 {1,S} + + +HOX +1 O u0 p2 {2,S} {3,S} +2 H u0 p0 {1,S} +3 X u0 p0 {1,S} + + +OCX +1 C u0 p0 {2,D} {3,D} +2 O u0 p2 {1,D} +3 X u0 p0 {1,D} + +COOH +1 C u1 p0 {2,D} {3,S} +2 O u0 p2 {1,D} +3 O u0 p2 {1,S} {4,S} +4 H u0 p0 {3,S} + +HOCXO +1 C u0 p0 {2,D} {3,S} {5,S} +2 O u0 p2 {1,D} +3 O u0 p2 {1,S} {4,S} +4 H u0 p0 {3,S} +5 X u0 p0 {1,S} + +HCOO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p3 c-1 {1,S} +4 H u0 p0 c0 {1,S} + +OCHXOX +1 C u0 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p3 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {1,S} {6,S} +6 X u0 p0 c0 {5,S} + +CH3O +1 C u0 p0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 H u0 p0 {1,S} +5 O u1 p2 {1,S} + +CH3OX +1 C u0 p0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +4 H u0 p0 {1,S} +5 O u0 p2 {1,S} {6,S} +6 X u0 p0 {5,S} + +HCO +1 C u1 p0 {2,D} {3,S} +2 O u0 p2 {1,D} +3 H u0 p0 {1,S} + +CXHO +1 C u0 p0 {2,D} {3,S} {4,S} +2 O u0 p2 {1,D} +3 H u0 p0 {1,S} +4 X u0 p0 {1,S} + +CH2OH +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H2CXOH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} \ No newline at end of file diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py new file mode 100644 index 0000000000..8e8f1dbcc5 --- /dev/null +++ b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py @@ -0,0 +1,1541 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Vlachos_Pt" +shortDesc = u"" +longDesc = u""" +test surface mechanism: based upon D.G. Vlachos' work: +"A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum" +Mhadeshwar and Vlachos +Ind. Eng. Chem. Res., 2007, 56, 5310-5324 + +Note: The pre-exponential values are for surface coverage 2.72E-5 mol/m2 (same as in the Deutschmann 2006 mechanism). The pre-exponenitals listed here are calculated as follows: A = A_from_paper/(surface coverage)*(300K)^n), where n is the given temperature exponent. The activation energy is for 300K and does not include coverage or temperature dependence terms. Also note that the activation energy was converted from kcal/mol to J/mol. +""" + +#Oxygen Adsorption-Desorption Steps +#CFG: O2 is a special case: we need to treat it separately +entry( + index = 1, + label = "O2 + Pt + Pt <=> OX + OX", + kinetics = StickingCoefficient( + A = 5.42E-2, + n = 0.766, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R1""" +) + +#endothermic - reverse of R1 +#entry( +# index = 2, +# label = "OX + OX <=> O2 + Pt + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.90E19, 'm^2/(mol*s)'), +# n = -0.796, +# Ea=(212966.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R2""" +#) + + +entry( + index = 3, + label = "O + Pt <=> OX", + kinetics = StickingCoefficient( + A = 4.91E-2, + n = 0.25, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R3""" +) + +#endothermic - reverse of R3 +#entry( +# index = 4, +# label = "OX <=> O + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.20E18, 'm^2/(mol*s)'), +# n = -0.25, +# Ea=(355640.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R4""" +#) + + +#CO Oxidation on Platinum +#CFG: CO is a special case: we need to treat it separately +entry( + index = 5, + label = "CO + Pt <=> OCX", + kinetics = StickingCoefficient( + A = 1.0E0, + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R5""" +) + +#endothermic - reverse of R5 +#entry( +# index = 6, +# label = "OCX <=> CO + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.60E21, 'm^2/(mol*s)'), +# n = -0.5, +# Ea=(167360.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R6""" +#) + +entry( + index = 7, + label = "CO2 + Pt <=> CO2X", + kinetics = StickingCoefficient( + A = 1.95E-1, + n = 0.25, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R7. CO2X is vdW CO2.""" +) + + +#endothermic - reverse of R7 +#entry( +# index = 8, +# label = "CO2X <=> CO2 + Pt", +# kinetics = SurfaceArrhenius( +# A=(5.54E17, 'm^2/(mol*s)'), +# n = -0.25, +# Ea=(15062.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R8. CO2X is vdW CO2.""" +#) + +#endothermic - reverse of R10 +#entry( +# index = 9, +# label = "CO2X + Pt <=> OCX + OX", +# kinetics = SurfaceArrhenius( +# A=(5.61E14, 'm^2/(mol*s)'), +# n = 0.177, +# Ea=(110039.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R9. CO2X is vdW CO2.""" +#) + +entry( + index = 10, + label = "OCX + OX <=> CO2X + Pt", + kinetics = SurfaceArrhenius( + A=(2.41E16, 'm^2/(mol*s)'), + n = -0.177, + Ea=(86190.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R10. CO2X is vdW CO2.""" +) + + +#H2 Oxidation on Platinum +entry( + index = 11, + label = "H2 + Pt + Pt <=> HX + HX", + kinetics = StickingCoefficient( + A = 1.29E-1, + n = 0.858, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R11""" +) + +#endothermic - reverse of R11 +#entry( +# index = 12, +# label = "HX + HX <=> H2 + Pt + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.94E17, 'm^2/(mol*s)'), +# n = -0.001, +# Ea=(82843, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R12""" +#) + +#endothermic - reverse of R14 +#entry( +# index = 13, +# label = "HOX + Pt <=> HX + OX", +# kinetics = SurfaceArrhenius( +# A=(1.65E12, 'm^2/(mol*s)'), +# n = 1.872, +# Ea=(113386, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R13""" +#) + + +entry( + index = 14, + label = "HX + OX <=> HOX + Pt", + kinetics = SurfaceArrhenius( + A=(6.63E15, 'm^2/(mol*s)'), + n = 0.624, + Ea=(36819.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R14""" +) + +#endothermic - reverse of R16 +#entry( +# index = 15, +# label = "H2OX + Pt <=> HX + HOX", +# kinetics = SurfaceArrhenius( +# A=(6.74E17, 'm^2/(mol*s)'), +# n = -0.118, +# Ea=(74475, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R15. H2OX is vdW H2O.""" +#) + +entry( + index = 16, + label = "HX + HOX <=> H2OX + Pt", + kinetics = SurfaceArrhenius( + A=(1.46E20, 'm^2/(mol*s)'), + n = -1.049, + Ea=(56484.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R16. H2OX is vdW H2O.""" +) + +entry( + index = 17, + label = "H2OX + OX <=> HOX + HOX", + kinetics = SurfaceArrhenius( + A=(9.96E14, 'm^2/(mol*s)'), + n = 0.082, + Ea=(36819.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R17. H2OX is vdW H2O.""" +) + + +#endothermic - reverse of R17 +#entry( +# index = 18, +# label = "HOX + HOX <=> H2OX + OX", +# kinetics = SurfaceArrhenius( +# A=(9.79E13, 'm^2/(mol*s)'), +# n = 0.325, +# Ea=(94977, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R18. H2OX is vdW H2O.""" +#) + +entry( + index = 19, + label = "OH + Pt <=> HOX", + kinetics = StickingCoefficient( + A = 9.99E-1, + n = 2.0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R19""" +) + +#endothermic - reverse of R19 +#entry( +# index = 20, +# label = "HOX <=> OH + Pt", +# kinetics = SurfaceArrhenius( +# A=(5.88E13, 'm^2/(mol*s)'), +# n = 2.0, +# Ea=(263592, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R20""" +#) + +entry( + index = 21, + label = "H2O + Pt <=> H2OX", + kinetics = StickingCoefficient( + A = 1.08E-1, + n = 1.162, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R21. H2OX is vdW H2O.""" +) + +#endothermic - reverse of R21 +#entry( +# index = 22, +# label = "H2OX <=> H2O + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.98E13, 'm^2/(mol*s)'), +# n = 1.372, +# Ea=(41840, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R22. H2OX is vdW H2O.""" +#) + +entry( + index = 23, + label = "H + Pt <=> HX", + kinetics = StickingCoefficient( + A = 3.84E-1, + n = 1.832, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R23""" +) + +#endothermic - reverse of R23 +#entry( +# index = 24, +# label = "HX <=> H + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.35E13, 'm^2/(mol*s)'), +# n = 1.890, +# Ea=(259408, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R24""" +#) + + +#Coupling between CO and H2 Chemistries on Platinum +entry( + index = 25, + label = "CO2X + HX <=> OCX + HOX", + kinetics = SurfaceArrhenius( + A=(6.10E14, 'm^2/(mol*s)'), + n = -0.531, + Ea=(25104.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R25. CO2X is vdW CO2.""" +) + +#endothermic - reverse of R25 +#entry( +# index = 26, +# label = "OCX + HOX <=> CO2X + HX", +# kinetics = SurfaceArrhenius( +# A=(2.23E12, 'm^2/(mol*s)'), +# n = 0.531, +# Ea=(77404, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R26. CO2X is vdW CO2.""" +#) + +entry( + index = 27, + label = "COOH + Pt <=> HOCXO", + kinetics = StickingCoefficient( + A = 6.34E-2, + n = -0.089, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R27""" +) + +#endothermic - reverse of R27 +#entry( +# index = 28, +# label = "HOCXO <=> COOH + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.48E17, 'm^2/(mol*s)'), +# n = 0.089, +# Ea=(231375, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R28""" +#) + + +entry( + index = 29, + label = "HOCXO + Pt <=> OCX + HOX", + kinetics = SurfaceArrhenius( + A=(2.70E13, 'm^2/(mol*s)'), + n = 0.024, + Ea=(22175.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R29""" +) + +#endothermic - reverse of R29 +#entry( +# index = 30, +# label = "OCX + HOX <=> HOCXO + Pt", +# kinetics = SurfaceArrhenius( +# A=(5.02E13, 'm^2/(mol*s)'), +# n = -0.024, +# Ea=(79914, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R30""" +#) + +entry( + index = 31, + label = "HOCXO + Pt <=> CO2X + HX", + kinetics = SurfaceArrhenius( + A=(1.70E14, 'm^2/(mol*s)'), + n = 0.549, + Ea=(4184.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R31. CO2X is vdW CO2.""" +) + +#endothermic - reverse of R31 +#entry( +# index = 32, +# label = "CO2X + HX <=> HOCXO + Pt", +# kinetics = SurfaceArrhenius( +# A=(7.95E16, 'm^2/(mol*s)'), +# n = -0.549, +# Ea=(10042, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R32. CO2X is vdW CO2.""" +#) + +#endothermic - reverse of R34 +#entry( +# index = 33, +# label = "OCX + H2OX <=> HOCXO + HX", +# kinetics = SurfaceArrhenius( +# A=(2.44E14, 'm^2/(mol*s)'), +# n = 0.492, +# Ea=(99161, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R33. H2OX is vdW H2O.""" +#) + + +entry( + index = 34, + label = "HOCXO + HX <=> OCX + H2OX", + kinetics = SurfaceArrhenius( + A=(5.51E16, 'm^2/(mol*s)'), + n = -0.492, + Ea=(23430, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R34. H2OX is vdW H2O.""" +) + +#endothermic - reverse of R36 +#entry( +# index = 35, +# label = "CO2X + HOX <=> HOCXO + OX", +# kinetics = SurfaceArrhenius( +# A=(1.13E15, 'm^2/(mol*s)'), +# n = 0.097, +# Ea=(110876, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R35. CO2X is vdW CO2.""" +#) + +entry( + index = 36, + label = "HOCXO + OX <=> CO2X + HOX", + kinetics = SurfaceArrhenius( + A=(1.20E16, 'm^2/(mol*s)'), + n = -0.097, + Ea=(29288, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R36. CO2X is vdW CO2.""" +) + +#endothermic - reverse of R38 +#entry( +# index = 37, +# label = "CO2X + H2OX <=> HOCXO + HOX", +# kinetics = SurfaceArrhenius( +# A=(3.80E15, 'm^2/(mol*s)'), +# n = -0.031, +# Ea=(73220, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R37. CO2X is vdW CO2 and H2OX is vdW H2O.""" +#) + +entry( + index = 38, + label = "HOCXO + HOX <=> CO2X + H2OX", + kinetics = SurfaceArrhenius( + A=(3.57E15, 'm^2/(mol*s)'), + n = 0.031, + Ea=(49790, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R38. CO2X is vdW CO2 and H2OX is vdW H2O.""" +) + +entry( + index = 39, + label = "HCOO + Pt + Pt <=> OXCHOX", + kinetics = StickingCoefficient( + A = 1.46E-1, + n = 0.201, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R39""" +) + +#endothermic - reverse of R39 +#entry( +# index = 40, +# label = "OXCHOX <=> HCOO + Pt + Pt", +# kinetics = SurfaceArrhenius( +# A=(5.60E17, 'm^2/(mol*s)'), +# n = -0.201, +# Ea=(221752, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R40""" +#) + +#endothermic - reverse of R42 +#entry( +# index = 41, +# label = "CO2X + HX <=> OXCHOX", +# kinetics = SurfaceArrhenius( +# A=(4.57E16, 'm^2/(mol*s)'), +# n = -0.422, +# Ea=(77404, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R41""" +#) + +entry( + index = 42, + label = "OXCHOX <=> CO2X + HX", + kinetics = SurfaceArrhenius( + A=(2.96E14, 'm^2/(mol*s)'), + n = 0.422, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R42""" +) + +#endothermic - reverse of R44 +#entry( +# index = 43, +# label = "CO2X + HOX + Pt <=> OXCHOX + OX", +# kinetics = SurfaceArrhenius( +# A=(5.91E14, 'm^2/(mol*s)'), +# n = 0.236, +# Ea=(153971, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R43. CO2X is vdW CO2.""" +#) + +entry( + index = 44, + label = "OXCHOX + OX <=> CO2X + HOX + Pt", + kinetics = SurfaceArrhenius( + A=(2.29E16, 'm^2/(mol*s)'), + n = -0.236, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R44. CO2X is vdW CO2.""" +) + +#endothermic - reverse of R46 +#entry( +# index = 45, +# label = "CO2X + H2OX + Pt <=> OXCHOX + HOX", +# kinetics = SurfaceArrhenius( +# A=(2.18E15, 'm^2/(mol*s)'), +# n = 0.095, +# Ea=(107947, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R45. CO2X is vdW CO2 and H2OX is vdW H2O.""" +#) + +entry( + index = 46, + label = "OXCHOX + HOX <=> CO2X + H2OX + Pt", + kinetics = SurfaceArrhenius( + A=(6.24E15, 'm^2/(mol*s)'), + n = -0.095, + Ea=(12552, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R46. CO2X is vdW CO2.""" +) + +#CH4 Oxidation and Reforming on Platinum +entry( + index = 47, + label = "C + Pt <=> CX", + kinetics = StickingCoefficient( + A = 1.64E-2, + n = 0.156, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R47""" +) + +#endothermic - reverse of R47 +#entry( +# index = 48, +# label = "CX <=> C + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.85E18, 'm^2/(mol*s)'), +# n = -0.156, +# Ea=(659817, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R48""" +#) + + +entry( + index = 49, + label = "CH + Pt <=> CHX", + kinetics = StickingCoefficient( + A = 1.35E-2, + n = 0.051, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R49""" +) + +#endothermic - reverse of R49 +#entry( +# index = 50, +# label = "CHX <=> CH + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.57E18, 'm^2/(mol*s)'), +# n = -0.051, +# Ea=(657306, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R50""" +#) + +entry( + index = 51, + label = "CH2 + Pt <=> CH2X", + kinetics = StickingCoefficient( + A = 4.50E-2, + n = 0.118, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R51""" +) + +#endothermic - reverse of R51 +#entry( +# index = 52, +# label = "CH2X <=> CH2 + Pt", +# kinetics = SurfaceArrhenius( +# A=(1.13E18, 'm^2/(mol*s)'), +# n = -0.118, +# Ea=(383254, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R52""" +#) + +entry( + index = 53, + label = "CH3 + Pt <=> CH3X", + kinetics = StickingCoefficient( + A = 1.60E-1, + n = -0.099, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R53""" +) + +#endothermic - reverse of R53 +#entry( +# index = 54, +# label = "CH3X <=> CH3 + Pt", +# kinetics = SurfaceArrhenius( +# A=(9.27E16, 'm^2/(mol*s)'), +# n = 0.099, +# Ea=(189535, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R54""" +#) + +entry( + index = 55, + label = "CH4 + Pt + Pt <=> CH3X + HX", + kinetics = StickingCoefficient( + A = 1.16E-1, + n = 0.154, + Ea=(37656, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R55""" +) + +#endothermic - reverse of R55 +#entry( +# index = 56, +# label = "CH3X + HX <=> CH4 + Pt + Pt", +# kinetics = SurfaceArrhenius( +# A=(5.42E15, 'm^2/(mol*s)'), +# n = -0.154, +# Ea=(47279, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R56""" +#) + +#endothermic - reverse of R58 +#entry( +# index = 57, +# label = "CH3X + Pt <=> CH2X + HX", +# kinetics = SurfaceArrhenius( +# A=(3.74E14, 'm^2/(mol*s)'), +# n = 0.419, +# Ea=(66107, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R57""" +#) + +entry( + index = 58, + label = "CH2X + HX <=> CH3X + Pt", + kinetics = SurfaceArrhenius( + A=(3.61E16, 'm^2/(mol*s)'), + n = -0.419, + Ea=(55647, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R58""" +) + +entry( + index = 59, + label = "CH2X + Pt <=> CHX + HX", + kinetics = SurfaceArrhenius( + A=(5.41E14, 'm^2/(mol*s)'), + n = 0.222, + Ea=(37656, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R59""" +) + +#endothermic - reverse of R59 +#entry( +# index = 60, +# label = "CHX + HX <=> CH2X + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.50E16, 'm^2/(mol*s)'), +# n = -0.222, +# Ea=(148114, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R60""" +#) + +#endothermic - reverse of R62 +#entry( +# index = 61, +# label = "CHX + Pt <=> CX + HX", +# kinetics = SurfaceArrhenius( +# A=(3.46E14, 'm^2/(mol*s)'), +# n = 0.398, +# Ea=(130959, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R61""" +#) + +entry( + index = 62, + label = "CX + HX <=> CHX + Pt", + kinetics = SurfaceArrhenius( + A=(7.01E16, 'm^2/(mol*s)'), + n = -0.398, + Ea=(55229, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R62""" +) + +entry( + index = 63, + label = "CH3X + OX <=> CH2X + HOX", + kinetics = SurfaceArrhenius( + A=(2.69E16, 'm^2/(mol*s)'), + n = -0.230, + Ea=(45187, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R63""" +) + +#endothermic - reverse of R63 +#entry( +# index = 64, +# label = "CH2X + HOX <=> CH3X + OX", +# kinetics = SurfaceArrhenius( +# A=(5.04E14, 'm^2/(mol*s)'), +# n = 0.230, +# Ea=(111294, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R64""" +#) + +#endothermic - reverse of R66 +#entry( +# index = 65, +# label = "CHX + HOX <=> CH2X + OX", +# kinetics = SurfaceArrhenius( +# A=(3.81E14, 'm^2/(mol*s)'), +# n = 0.414, +# Ea=(187025, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R65""" +#) + +entry( + index = 66, + label = "CH2X + OX <=> CHX + HOX", + kinetics = SurfaceArrhenius( + A=(3.55E16, 'm^2/(mol*s)'), + n = -0.414, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R66""" +) + +entry( + index = 67, + label = "CX + HOX <=> CHX + OX", + kinetics = SurfaceArrhenius( + A=(6.48E14, 'm^2/(mol*s)'), + n = 0.225, + Ea=(115897, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R67""" +) + +#reverse of R67 +#entry( +# index = 68, +# label = "CHX + OX <=> CX + HOX", +# kinetics = SurfaceArrhenius( +# A=(2.08E16, 'm^2/(mol*s)'), +# n = -0.225, +# Ea=(115060, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R68""" +#) + +#endothermic - reverse of R70 +#entry( +# index = 69, +# label = "CH2X + H2OX <=> CH3X + HOX", +# kinetics = SurfaceArrhenius( +# A=(1.71E15, 'm^2/(mol*s)'), +# n = 0.099, +# Ea=(58994, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R69. H2OX is vdW H2O.""" +#) + +entry( + index = 70, + label = "CH2X + H2OX <=> CH3X + HOX", + kinetics = SurfaceArrhenius( + A=(7.90E15, 'm^2/(mol*s)'), + n = -0.099, + Ea=(51463, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R70. H2OX is vdW H2O.""" +) + +#endothermic - reverse of R72 +#entry( +# index = 71, +# label = "CHX + H2OX <=> CH2X + HOX", +# kinetics = SurfaceArrhenius( +# A=(1.43E15, 'm^2/(mol*s)'), +# n = 0.269, +# Ea=(142256, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R71. H2OX is vdW H2O.""" +#) + +entry( + index = 72, + label = "CH2X + HOX <=> CHX + H2OX", + kinetics = SurfaceArrhenius( + A=(9.42E15, 'm^2/(mol*s)'), + n = -0.269, + Ea=(13807, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R72. H2OX is vdW H2O.""" +) + +entry( + index = 73, + label = "CX + H2OX <=> CHX + HOX", + kinetics = SurfaceArrhenius( + A=(2.29E15, 'm^2/(mol*s)'), + n = 0.090, + Ea=(65270, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R73. H2OX is vdW H2O.""" +) + +#endothermic - reverse of R73 +#entry( +# index = 74, +# label = "CHX + HOX <=> CX + H2OX", +# kinetics = SurfaceArrhenius( +# A=(5.90E15, 'm^2/(mol*s)'), +# n = -0.090, +# Ea=(122591, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R74. H2OX is vdW H2O.""" +#) + +#endothermic - reverse of R76 +#entry( +# index = 75, +# label = "OCX + Pt <=> CX + OX", +# kinetics = SurfaceArrhenius( +# A=(7.28E14, 'm^2/(mol*s)'), +# n = 0.468, +# Ea=(321331, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R75""" +#) + +entry( + index = 76, + label = "CX + OX <=> OCX + Pt", + kinetics = SurfaceArrhenius( + A=(1.86E16, 'm^2/(mol*s)'), + n = -0.468, + Ea=(93303, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R76""" +) + +#endothermic - reverse of R78 +#entry( +# index = 77, +# label = "OCX + HX <=> CHX + OX", +# kinetics = SurfaceArrhenius( +# A=(7.58E15, 'm^2/(mol*s)'), +# n = 0.073, +# Ea=(191627, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R77""" +#) + +entry( + index = 78, + label = "CHX + OX <=> OCX + HX", + kinetics = SurfaceArrhenius( + A=(1.79E15, 'm^2/(mol*s)'), + n = -0.073, + Ea=(38911, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R78""" +) + +#endothermic - reverse of R80 +#entry( +# index = 79, +# label = "OCX + HX <=> CX + HOX", +# kinetics = SurfaceArrhenius( +# A=(4.77E16, 'm^2/(mol*s)'), +# n = -0.168, +# Ea=(170289, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R79""" +#) + + +#not an elementary reaction according to our families +entry( + index = 80, + label = "CX + HOX <=> OCX + HX", + kinetics = SurfaceArrhenius( + A=(2.83E14, 'm^2/(mol*s)'), + n = 0.168, + Ea=(18410.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R80""" +) + +#endothermic - reverse of R82 +#entry( +# index = 81, +# label = "OCX + OCX <=> CX + CO2X", +# kinetics = SurfaceArrhenius( +# A=(2.32E15, 'm^2/(mol*s)'), +# n = 0.393, +# Ea=(204179, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R81. CO2X is vdW CO2.""" +#) + +entry( + index = 82, + label = "CX + CO2X <=> OCX + OCX", + kinetics = SurfaceArrhenius( + A=(5.81E15, 'm^2/(mol*s)'), + n = -0.393, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R82. CO2X is vdW CO2.""" +) + +#Oxygenates Decomposition on Platinum +entry( + index = 83, + label = "CH3OH + Pt <=> CH3OHX", + kinetics = StickingCoefficient( + A = 3.34E-1, + n = 0.258, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R83. CH3OHX is vdW CH3OH.""" +) + +#endothermic - reverse of R83 +#entry( +# index = 84, +# label = "CH3OHX <=> CH3OH + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.38E17, 'm^2/(mol*s)'), +# n = -0.258, +# Ea=(39748, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R84. CH3OHX is vdW CH3OH.""" +#) + +entry( + index = 85, + label = "CH3O + Pt <=> CH3OX", + kinetics = StickingCoefficient( + A = 1.49E-1, + n = 0.054, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R85""" +) + +#endothermic - reverse of R85 +#entry( +# index = 86, +# label = "CH3OX <=> CH3O + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.37E17, 'm^2/(mol*s)'), +# n = -0.054, +# Ea=(154808, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R86""" +#) + +entry( + index = 87, + label = "CH2O + Pt <=> CH2OX", + kinetics = StickingCoefficient( + A = 8.77E-2, + n = 0.098, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R87. CH2OX is vdW CH2O.""" +) + +#endothermic - reverse of R87 +#entry( +# index = 88, +# label = "CH2OX <=> CH2O + Pt", +# kinetics = SurfaceArrhenius( +# A=(5.18E17, 'm^2/(mol*s)'), +# n = -0.098, +# Ea=(50208, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R88. CH2OX is vdW CH2O.""" +#) + +entry( + index = 89, + label = "HCO + Pt <=> CXHO", + kinetics = StickingCoefficient( + A = 1.14E-2, + n = 0.096, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R89""" +) + +#endothermic - reverse of R89 +#entry( +# index = 90, +# label = "CXHO <=> HCO + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.94E18, 'm^2/(mol*s)'), +# n = -0.096, +# Ea=(232212, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R90""" +#) + +entry( + index = 91, + label = "CH2OH + Pt <=> H2CXOH", + kinetics = StickingCoefficient( + A = 5.26E-2, + n = 0.233, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R91""" +) + +#endothermic - reverse of R91 +#entry( +# index = 92, +# label = "H2CXOH <=> CH2OH + Pt", +# kinetics = SurfaceArrhenius( +# A=(1.87E18, 'm^2/(mol*s)'), +# n = -0.233, +# Ea=(209200, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R92""" +#) + +#endothermic - reverse of R94 +#entry( +# index = 93, +# label = "CH3OHX + Pt <=> CH3OX + HX", +# kinetics = SurfaceArrhenius( +# A=(1.61E15, 'm^2/(mol*s)'), +# n = 0.102, +# Ea=(78659, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R93. CH3OHX is vdW CH3OH.""" +#) + +entry( + index = 94, + label = "CH3OX + HX <=> CH3OHX + Pt", + kinetics = SurfaceArrhenius( + A=(8.43E15, 'm^2/(mol*s)'), + n = -0.102, + Ea=(17991, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R94. CH3OHX is vdW CH3OH.""" +) + +entry( + index = 95, + label = "CH3OX + Pt <=> CH2OX + HX", + kinetics = SurfaceArrhenius( + A=(1.54E15, 'm^2/(mol*s)'), + n = 0.192, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R95. CH2OX is vdW CH2O.""" +) + +#endothermic - reverse of R95 +#entry( +# index = 96, +# label = "CH2OX + HX <=> CH3OX + Pt", +# kinetics = SurfaceArrhenius( +# A=(8.82E15, 'm^2/(mol*s)'), +# n = -0.192, +# Ea=(61505, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R96. CH2OX is vdW CH2O.""" +#) + +entry( + index = 97, + label = "CH2OX + Pt <=> CXHO + HX", + kinetics = SurfaceArrhenius( + A=(5.64E14, 'm^2/(mol*s)'), + n = 0.270, + Ea=(15062, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R97. CH2OX is vdW CH2O.""" +) + +#endothermic - reverse of R97 +#entry( +# index = 98, +# label = "CXHO + HX <=> CH2OX + Pt", +# kinetics = SurfaceArrhenius( +# A=(2.40E16, 'm^2/(mol*s)'), +# n = -0.270, +# Ea=(87864, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R98. CH2OX is vdW CH2O.""" +#) + +entry( + index = 99, + label = "CXHO + Pt <=> OCX + HX", + kinetics = SurfaceArrhenius( + A=(3.97E14, 'm^2/(mol*s)'), + n = 0.330, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R99""" +) + +#endothermic - reverse of R99 +#entry( +# index = 100, +# label = "OCX + HX <=> CXHO + Pt", +# kinetics = SurfaceArrhenius( +# A=(3.40E16, 'm^2/(mol*s)'), +# n = -0.330, +# Ea=(128867, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R100""" +#) + +entry( + index = 101, + label = "CH3OHX + Pt <=> H2CXOH + HX", + kinetics = SurfaceArrhenius( + A=(3.13E14, 'm^2/(mol*s)'), + n = 0.403, + Ea=(36401, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R101. CH3OHX is vdW CH3OH.""" +) + +#endothermic - reverse of R101 +#entry( +# index = 102, +# label = "H2CXOH + HX <=> CH3OHX + Pt", +# kinetics = SurfaceArrhenius( +# A=(4.32E16, 'm^2/(mol*s)'), +# n = -0.403, +# Ea=(61086, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R102. CH3OHX is vdW CH3OH.""" +#) + +#endothermic - reverse of R104 +#entry( +# index = 103, +# label = "H2CXOH + Pt <=> CH2OX + HX", +# kinetics = SurfaceArrhenius( +# A=(7.58E15, 'm^2/(mol*s)'), +# n = -0.104, +# Ea=(33054, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R103. CH2OX is vdW CH2O.""" +#) + +entry( + index = 104, + label = "CH2OX + HX <=> H2CXOH + Pt", + kinetics = SurfaceArrhenius( + A=(1.78E15, 'm^2/(mol*s)'), + n = 0.104, + Ea=(9205, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R104. CH2OX is vdW CH2O.""" +) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 9d17489b63..69d7f1e2f4 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -43,6 +43,8 @@ ), shortDesc=u"""Came from H single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.240 eV. + Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = 0.00000 eV, gamma_H(X) = 1.000. R | @@ -67,6 +69,9 @@ ), shortDesc=u"""Came from H2 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.054 eV. + Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = -0.05448 eV, gamma_H(X) = 0.000. + The two lowest frequencies, 14.0 and 24.4 cm-1, where replaced by the 2D gas model. R-R : @@ -92,6 +97,9 @@ ), shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.189 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18932 eV, gamma_O(X) = 0.000. + The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model. RO-R : @@ -116,6 +124,8 @@ ), shortDesc=u"""Came from OH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.970 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -1.45958 eV, gamma_O(X) = 0.500. R | @@ -144,6 +154,9 @@ ), shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.286 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.28574 eV, gamma_O(X) = 0.000. + The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model. RO-OR : @@ -169,6 +182,8 @@ ), shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.347 eV. + Linear scaling parameters: ref_adatom_O1 = -1.030 eV, ref_adatom_O2 = -1.030 eV, psi = 0.68107 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500. O--O | | @@ -194,6 +209,9 @@ ), shortDesc=u"""Came from OOH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.742 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.22813 eV, gamma_O(X) = 0.500. + The two lowest frequencies, 35.9 and 60.2 cm-1, where replaced by the 2D gas model. OR | @@ -219,6 +237,8 @@ ), shortDesc=u"""Came from O double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.030 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = 0.00000 eV, gamma_O(X) = 1.000. O || @@ -245,6 +265,9 @@ ), shortDesc=u"""Came from O-NH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.698 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18381 eV, gamma_O(X) = 0.500. + The two lowest frequencies, 10.3 and 64.1 cm-1, where replaced by the 2D gas model. NR2 | @@ -274,6 +297,9 @@ ), shortDesc=u"""Came from O-CH3 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.370 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.85962 eV, gamma_O(X) = 0.500. + The two lowest frequencies, 64.2 and 66.3 cm-1, where replaced by the 2D gas model. CR3 | @@ -302,6 +328,8 @@ ), shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.673 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67337 eV, gamma_N(X) = 0.000. R2N-R : @@ -327,6 +355,8 @@ ), shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.030 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.20832 eV, gamma_N(X) = 0.333. NR2 | @@ -351,6 +381,11 @@ ), shortDesc=u"""Came from NH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.440 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.79341 eV, gamma_N(X) = 0.667. + + NR + || *********** """ ) @@ -371,6 +406,8 @@ ), shortDesc=u"""Came from N triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: 0.525 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = 0.00000 eV, gamma_N(X) = 1.000. N ||| @@ -398,6 +435,9 @@ ), shortDesc=u"""Came from H2N-OH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.654 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.65407 eV, gamma_N(X) = 0.000. + The two lowest frequencies, 17.1 and 68.9 cm-1, where replaced by the 2D gas model. R2N-OR : @@ -423,6 +463,9 @@ ), shortDesc=u"""Came from HN-O vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.270 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.26632 eV, gamma_N(X) = 0.000. + The two lowest frequencies, 36.2 and 74.0 cm-1, where replaced by the 2D gas model. RN=O : @@ -449,6 +492,8 @@ ), shortDesc=u"""Came from HN-OH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.370 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.54570 eV, gamma_N(X) = 0.333. R-N-OR | @@ -473,6 +518,8 @@ ), shortDesc=u"""Came from NO single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.580 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.75991 eV, gamma_N(X) = 0.333. O || @@ -500,6 +547,9 @@ ), shortDesc=u"""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.390 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.73967 eV, gamma_N(X) = 0.667. + The two lowest frequencies, -19.4 and 68.0 cm-1, where replaced by the 2D gas model. N--O || | @@ -525,6 +575,8 @@ ), shortDesc=u"""Came from NOH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.260 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.60529 eV, gamma_N(X) = 0.667. OR | @@ -555,6 +607,9 @@ ), shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.977 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.97746 eV, gamma_N(X) = 0.000. + The two lowest frequencies, 6.9 and 79.2 cm-1, where replaced by the 2D gas model. R2N-NR2 : @@ -581,6 +636,8 @@ ), shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.676 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67607 eV, gamma_N(X) = 0.000. RN=NR : @@ -606,6 +663,9 @@ ), shortDesc=u"""Came from NN bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.109 eV. + Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -0.45958 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333. + The two lowest frequencies, 6.3 and 24.2 cm-1, where replaced by the 2D gas model. N==N | | @@ -633,6 +693,8 @@ ), shortDesc=u"""Came from HN-NH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.270 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.44545 eV, gamma_N(X) = 0.333. R-N-NR2 | @@ -658,6 +720,8 @@ ), shortDesc=u"""Came from N-NH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.060 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.23214 eV, gamma_N(X) = 0.333. NR || @@ -686,6 +750,8 @@ ), shortDesc=u"""Came from N-NH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.040 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.38988 eV, gamma_N(X) = 0.667. NR2 | @@ -715,6 +781,8 @@ ), shortDesc=u"""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.982 eV. + Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.33172 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333. RN--NR | | @@ -743,6 +811,8 @@ ), shortDesc=u"""Came from HN-CH3 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.850 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.02766 eV, gamma_N(X) = 0.333. R-N-CR3 | @@ -769,6 +839,8 @@ ), shortDesc=u"""Came from N-CH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.660 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.83916 eV, gamma_N(X) = 0.333. CR2 || @@ -798,6 +870,8 @@ ), shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.050 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.39942 eV, gamma_N(X) = 0.667. CR3 | @@ -825,6 +899,8 @@ ), shortDesc=u"""Came from ON-O single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.86302 eV, gamma_N(X) = 0.333. + The two lowest frequencies, -33.2 and 55.1 cm-1, where replaced by the 2D gas model. O-N=O | @@ -848,6 +924,8 @@ ), shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -6.750 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000. C |||| @@ -873,6 +951,8 @@ ), shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -5.910 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500. C--C | | @@ -899,6 +979,8 @@ ), shortDesc=u"""Came from C-CH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.980 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500. CR2 || @@ -928,6 +1010,8 @@ ), shortDesc=u"""Came from C-CH3 triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -5.590 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750. CR3 | @@ -954,6 +1038,8 @@ ), shortDesc=u"""Came from CH triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -6.240 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750. R | @@ -983,6 +1069,8 @@ ), shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.010 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500. R-C--C-R || || @@ -1008,6 +1096,8 @@ ), shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.640 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500. R-C-R || @@ -1037,6 +1127,8 @@ ), shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.950 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250. R2C--CR2 | | @@ -1063,6 +1155,8 @@ ), shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.770 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250. CR3 | @@ -1093,6 +1187,9 @@ ), shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.219 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model. R3C-CR3 : @@ -1120,6 +1217,9 @@ ), shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.122 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model. R3C-R : @@ -1145,6 +1245,8 @@ ), shortDesc=u"""Came from CN bidentate, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.340 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333. C==N || | @@ -1170,6 +1272,8 @@ ), shortDesc=u"""Came from CNH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.740 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500. NR || @@ -1198,6 +1302,8 @@ ), shortDesc=u"""Came from CNH2 triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -4.060 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750. NR2 | @@ -1224,6 +1330,8 @@ ), shortDesc=u"""Came from CO-f double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.480 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.89529 eV, gamma_C(X) = 0.500. O || @@ -1251,6 +1359,8 @@ ), shortDesc=u"""Came from COH triple-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -4.260 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750. OR | @@ -1281,6 +1391,8 @@ ), shortDesc=u"""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.770 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500. R2C--CR | || @@ -1310,6 +1422,9 @@ ), shortDesc=u"""Came from H2C-CH3 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.750 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 18.6 and 76.6 cm-1, where replaced by the 2D gas model. R | @@ -1339,6 +1454,9 @@ ), shortDesc=u"""Came from H2C-NH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.228 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 46.0 and 79.7 cm-1, where replaced by the 2D gas model. R2C=NR : @@ -1367,6 +1485,9 @@ ), shortDesc=u"""Came from H2C-NH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.980 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 17.2 and 75.9 cm-1, where replaced by the 2D gas model. R | @@ -1395,6 +1516,8 @@ ), shortDesc=u"""Came from H2C-O vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.184 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000. R2C=O : @@ -1422,6 +1545,9 @@ ), shortDesc=u"""Came from H2C-OH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.890 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 44.2 and 70.8 cm-1, where replaced by the 2D gas model. R | @@ -1453,6 +1579,9 @@ ), shortDesc=u"""Came from H3C-NH2 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.879 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 16.6 and 84.5 cm-1, where replaced by the 2D gas model. R3C-NR2 : @@ -1481,6 +1610,9 @@ ), shortDesc=u"""Came from H3C-OH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.316 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model. R3C-OR : @@ -1507,6 +1639,8 @@ ), shortDesc=u"""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -4.100 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500. RC--C | || @@ -1534,6 +1668,8 @@ ), shortDesc=u"""Came from HC-CH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.790 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250. CR2 || @@ -1564,6 +1700,8 @@ ), shortDesc=u"""Came from HC-CH3 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.580 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500. CR3 | @@ -1591,6 +1729,9 @@ ), shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.010 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 51.9 and 72.8 cm-1, where replaced by the 2D gas model. RC#N : @@ -1617,6 +1758,8 @@ ), shortDesc=u"""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.650 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667. R | @@ -1645,6 +1788,9 @@ ), shortDesc=u"""Came from HCNH single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.220 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 26.9 and 75.8 cm-1, where replaced by the 2D gas model. NR || @@ -1674,6 +1820,8 @@ ), shortDesc=u"""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.490 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333. RC--NR || | @@ -1701,6 +1849,9 @@ ), shortDesc=u"""Came from HCNH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.670 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500. + The two lowest frequencies, 23.1 and 87.8 cm-1, where replaced by the 2D gas model. NR2 | @@ -1728,6 +1879,9 @@ ), shortDesc=u"""Came from HCO single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.210 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 17.0 and 73.1 cm-1, where replaced by the 2D gas model. R | @@ -1756,6 +1910,8 @@ ), shortDesc=u"""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.900 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500. R | @@ -1784,6 +1940,9 @@ ), shortDesc=u"""Came from HCOH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.960 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500. + The two lowest frequencies, 46.4 and 91.5 cm-1, where replaced by the 2D gas model. OR | @@ -2034,6 +2193,123 @@ longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" ) +entry( + index = 84, + label = "N-*RN=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 R u0 p1 c0 {2,D} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.02, 2.47, 3.30, 3.77, 4.18, 4.32, 4.49], 'cal/(mol*K)'), + H298=(-30.55, 'kcal/mol'), + S298=(-45.85, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-N-h bidentate, single- and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.280 eV. + Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.80538 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667. + + RN--N + | | +*********** +""" +) + +entry( + index = 85, + label = "(CRCR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {2,T} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.26, 1.67, 1.92, 2.07, 2.24, 2.32, 2.39], 'cal/(mol*K)'), + H298=(-4.70, 'kcal/mol'), + S298=(-10.33, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH-CH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.200 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model. + + RC#CR + : +*********** +""" +) + +entry( + index = 86, + label = "C-*R2N=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.24, 2.62, 3.42, 3.88, 4.29, 4.45, 4.62], 'cal/(mol*K)'), + H298=(-40.44, 'kcal/mol'), + S298=(-47.12, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2CN-h bidentate, single- and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.710 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667. + + R2C--N + | || +*********** +""" +) + +entry( + index = 87, + label = "C-*R2N-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,S} {7,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.73, 3.68, 4.62, 5.04, 5.26, 5.25, 5.10], 'cal/(mol*K)'), + H298=(-10.85, 'kcal/mol'), + S298=(-47.43, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2CNH-h bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.756 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333. + + R2C--NR + | | +*********** +""" +) + + tree( """ L1: R* @@ -2045,6 +2321,8 @@ L4: C-*R2C=*R L4: C-*RC=* L3: C*N* + L4: C-*R2N=* + L4: C-*R2N-*R L4: C=*N-* L4: C=*RN=* L4: C=*RN-*R @@ -2053,6 +2331,7 @@ L3: N*N* L4: N-*N-* L4: N-*RN-*R + L4: N-*RN=* L3: N*O* L4: N=*O-* L3: O*O* @@ -2105,6 +2384,7 @@ L4: (CR2O)* L3: (CR2)* L4: (CRN)* + L4: (CRCR)* L3: (NR3)* L4: (NR2CR3)* L4: (NR2NR2)* diff --git a/input/thermo/libraries/surfaceThermoPt.py b/input/thermo/libraries/surfaceThermoPt.py index 89fd413991..837682a332 100755 --- a/input/thermo/libraries/surfaceThermoPt.py +++ b/input/thermo/libraries/surfaceThermoPt.py @@ -45,6 +45,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.240 eV. + Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = 0.00000 eV, gamma_H(X) = 1.000.""", ) entry( @@ -68,6 +72,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.054 eV. + Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = -0.05448 eV, gamma_H(X) = 0.000. + The two lowest frequencies, 14.0 and 24.4 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -92,6 +101,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.189 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18932 eV, gamma_O(X) = 0.000. + The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -115,6 +129,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.970 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -1.45958 eV, gamma_O(X) = 0.500.""", ) entry( @@ -140,6 +158,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.286 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.28574 eV, gamma_O(X) = 0.000. + The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -164,6 +187,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.347 eV. + Linear scaling parameters: ref_adatom_O1 = -1.030 eV, ref_adatom_O2 = -1.030 eV, psi = 0.68107 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500.""", ) entry( @@ -188,6 +215,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.742 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.22813 eV, gamma_O(X) = 0.500. + The two lowest frequencies, 35.9 and 60.2 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -210,6 +242,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.030 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = 0.00000 eV, gamma_O(X) = 1.000.""", ) entry( @@ -235,6 +271,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.698 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18381 eV, gamma_O(X) = 0.500. + The two lowest frequencies, 10.3 and 64.1 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -261,6 +302,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.370 eV. + Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.85962 eV, gamma_O(X) = 0.500. + The two lowest frequencies, 64.2 and 66.3 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -286,6 +332,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.673 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67337 eV, gamma_N(X) = 0.000.""", ) entry( @@ -310,6 +360,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.030 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.20832 eV, gamma_N(X) = 0.333.""", ) entry( @@ -333,6 +387,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.440 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.79341 eV, gamma_N(X) = 0.667.""", ) entry( @@ -355,6 +413,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: 0.525 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = 0.00000 eV, gamma_N(X) = 1.000.""", ) entry( @@ -381,6 +443,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.654 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.65407 eV, gamma_N(X) = 0.000. + The two lowest frequencies, 17.1 and 68.9 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -405,6 +472,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.270 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.26632 eV, gamma_N(X) = 0.000. + The two lowest frequencies, 36.2 and 74.0 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -430,6 +502,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.370 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.54570 eV, gamma_N(X) = 0.333.""", ) entry( @@ -453,6 +529,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.580 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.75991 eV, gamma_N(X) = 0.333.""", ) entry( @@ -477,6 +557,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.390 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.73967 eV, gamma_N(X) = 0.667. + The two lowest frequencies, -19.4 and 68.0 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -501,6 +586,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.260 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.60529 eV, gamma_N(X) = 0.667.""", ) entry( @@ -528,6 +617,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.977 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.97746 eV, gamma_N(X) = 0.000. + The two lowest frequencies, 6.9 and 79.2 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -553,6 +647,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.676 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67607 eV, gamma_N(X) = 0.000.""", ) entry( @@ -577,6 +675,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.109 eV. + Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -0.45958 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333. + The two lowest frequencies, 6.3 and 24.2 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -603,6 +706,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.270 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.44545 eV, gamma_N(X) = 0.333.""", ) entry( @@ -627,6 +734,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.060 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.23214 eV, gamma_N(X) = 0.333.""", ) entry( @@ -652,6 +763,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.040 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.38988 eV, gamma_N(X) = 0.667.""", ) entry( @@ -678,6 +793,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.982 eV. + Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.33172 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.""", ) entry( @@ -703,6 +822,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.280 eV. + Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.80538 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667.""", ) entry( @@ -730,6 +853,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.850 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.02766 eV, gamma_N(X) = 0.333.""", ) entry( @@ -755,6 +882,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.660 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.83916 eV, gamma_N(X) = 0.333.""", ) entry( @@ -781,6 +912,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.050 eV. + Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.39942 eV, gamma_N(X) = 0.667.""", ) # entry( @@ -805,6 +940,11 @@ # Tmin = (298.0, 'K'), # Tmax = (2000.0, 'K'), # ), +# longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). +# Based on DFT calculations by Jelena Jelic at KIT. +# DFT binding energy: -0.688 eV. +# Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.86302 eV, gamma_N(X) = 0.333. +# The two lowest frequencies, -33.2 and 55.1 cm-1, where replaced by the 2D gas model.""", # ) entry( @@ -827,6 +967,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -6.750 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000.""", ) entry( @@ -851,6 +995,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -5.910 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.""", ) entry( @@ -876,6 +1024,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.980 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500.""", ) entry( @@ -902,6 +1054,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -5.590 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750.""", ) entry( @@ -925,6 +1081,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -6.240 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750.""", ) entry( @@ -951,6 +1111,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.010 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.""", ) entry( @@ -976,6 +1140,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.200 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1000,6 +1169,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.640 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500.""", ) entry( @@ -1028,6 +1201,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.950 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250.""", ) entry( @@ -1053,6 +1230,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.770 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250.""", ) entry( @@ -1082,6 +1263,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.219 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1108,6 +1294,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.122 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1132,6 +1323,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.340 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.""", ) entry( @@ -1156,6 +1351,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.740 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500.""", ) entry( @@ -1181,6 +1380,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -4.060 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750.""", ) entry( @@ -1204,6 +1407,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.480 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.89529 eV, gamma_C(X) = 0.500.""", ) entry( @@ -1228,6 +1435,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -4.260 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750.""", ) entry( @@ -1255,6 +1466,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.770 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.""", ) entry( @@ -1283,6 +1498,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.750 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 18.6 and 76.6 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1309,6 +1529,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.228 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 46.0 and 79.7 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1336,6 +1561,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.980 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 17.2 and 75.9 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1361,6 +1591,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.184 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000.""", ) entry( @@ -1387,6 +1621,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.890 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 44.2 and 70.8 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1413,6 +1652,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.710 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667.""", ) entry( @@ -1440,6 +1683,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.756 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333.""", ) entry( @@ -1468,6 +1715,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.879 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 16.6 and 84.5 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1495,6 +1747,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.316 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1520,6 +1777,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -4.100 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.""", ) entry( @@ -1546,6 +1807,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.790 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250.""", ) entry( @@ -1573,6 +1838,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -3.580 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500.""", ) entry( @@ -1597,6 +1866,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.010 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000. + The two lowest frequencies, 51.9 and 72.8 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1622,6 +1896,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -0.650 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667.""", ) entry( @@ -1647,6 +1925,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.220 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 26.9 and 75.8 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1673,6 +1956,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.490 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.""", ) entry( @@ -1699,6 +1986,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.670 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500. + The two lowest frequencies, 23.1 and 87.8 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1723,6 +2015,11 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.210 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250. + The two lowest frequencies, 17.0 and 73.1 cm-1, where replaced by the 2D gas model.""", ) entry( @@ -1748,6 +2045,10 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.900 eV. + Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500.""", ) entry( @@ -1773,4 +2074,9 @@ Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), + longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -2.960 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500. + The two lowest frequencies, 46.4 and 91.5 cm-1, where replaced by the 2D gas model.""", )