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• W2891569752 endingPage "22952" @default.
• W2891569752 startingPage "22939" @default.
• W2891569752 abstract "The accurate description of the dissociative chemisorption of a molecule on a metal surface requires a chemically accurate description of the molecule-surface interaction. Previously, it was shown that the specific reaction parameter approach to density functional theory (SRP-DFT) enables accurate descriptions of the reaction of dihydrogen with metal surfaces in, for instance, H2 + Pt(111), H2 + Cu(111), and H2 + Cu(100). SRP-DFT likewise allowed a chemically accurate description of dissociation of methane on Ni(111) and Pt(111), and the SRP functional for CH4 + Ni(111) was transferable to CH4 + Pt(111), where Ni and Pt belong to the same group. Here, we investigate whether the SRP density functional derived for H2 + Cu(111) also gives chemically accurate results for H2 + Ag(111), where Ag belongs to the same group as Cu. To do this, we have performed quasi-classical trajectory calculations using the six-dimensional potential energy surface of H2 + Ag(111) within the Born-Oppenheimer static surface approximation. The computed reaction probabilities are compared with both state-resolved associative desorption and molecular beam sticking experiments. Our results do not yet show transferability, as the computed sticking probabilities and initial-state selected reaction probabilities are shifted relative to experiment to higher energies by about 2-3 kcal/mol. The lack of transferability may be due to the different character of the SRP functionals for H2 + Cu and CH4 + group 10 metals, the latter containing a van der Waals correlation functional and the former not." @default.
• W2891569752 created "2018-09-27" @default.
• W2891569752 creator A5009053859 @default.
• W2891569752 creator A5037460225 @default.
• W2891569752 creator A5062224396 @default.
• W2891569752 date "2018-09-20" @default.
• W2891569752 modified "2023-10-17" @default.
• W2891569752 title "Test of the Transferability of the Specific Reaction Parameter Functional for H₂ + Cu(111) to D₂ + Ag(111)" @default.
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• W2891569752 doi "https://doi.org/10.1021/acs.jpcc.8b05658" @default.
• W2891569752 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6189907" @default.
• W2891569752 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30344838" @default.
• W2891569752 hasPublicationYear "2018" @default.
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