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Title

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

AuthorsZhou, Linsen; Zhou, Xueyao; Alducin Ochoa, Maite ; Zhang, Liang; Jiang, Bin; Guo, Hua
Issue Date2018
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 148(1): 014702 (2018)
AbstractThe reaction between an impinging H atom and a Cl atom adsorbed on Au(111), which is a prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics at different incidence angles. The reaction yielding gaseous HCl with large internal excitation proceeds via both direct and hot-atom mechanisms. Significant energy exchange with both surface phonons and electron-hole pairs has been observed. However, their impact on the reactivity and final state distributions was found to be limited, thanks to the large exothermicity and small barrier of the reaction.
Publisher version (URL)https://doi.org/10.1063/1.5016054
URIhttp://hdl.handle.net/10261/177438
Identifiersdoi: 10.1063/1.5016054
issn: 0021-9606
e-issn: 1089-7690
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