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Details include authors, DFT binding energy, linear scaling parameters, and 2D gas model comments.
Details include DFT binding energy, linear scaling parameters, and 2D gas model comments.
Added four species that were accidentally left out (entries with indices 84-87). Added their labels in the tree.
Owner
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I did some tidying up of this using interactive rebase, and pushed it to my Pt_kinetics branch: I could just merge it and close this, but as one of your purported goals is to learn how to make beautiful pull requests, I'll leave it, and let you see if you can make yours look a bit like it. Things I did:
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… parameters and 2D gas model comments.
…comments in longDesc.
…ces 84-87). Added their labels in the tree.
Fixed error in paper for reaction 16
Fixed a species name typo in two places
Fixed error in paper for reaction 16
Fixed a species name typo in two places
…nto Pt_kinetics
rwest
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Jan 15, 2019
Commented-out training reaction #8 which now has a better rate estimate (at combustion-relevant temperatures, the williams et al. study is for low T) Removed training reaction #9 which is incorrect: NO2-2 (O atom has the rad in this resonance structure) reacts with OH to form HOONO, not HNO3 as stated in this reaction; this is also not in agreement with the cited paper by Williams et al.
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This is the Pt surface reaction library from the Deutschmann (2006) paper. A library from Vlachos (2007) will be added here as well.