Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction

[Image: see text] Although important to heterogeneous catalysis, the ability to accurately model reactions of polyatomic molecules with metal surfaces has not kept pace with developments in gas phase dynamics. Partnering the specific reaction parameter (SRP) approach to density functional theory wit...

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Udgivet i:J Phys Chem Lett
Main Authors: Nattino, Francesco, Migliorini, Davide, Kroes, Geert-Jan, Dombrowski, Eric, High, Eric A., Killelea, Daniel R., Utz, Arthur L.
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2016
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4939468/
https://ncbi.nlm.nih.gov/pubmed/27284787
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b01022
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