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

Zhou, Linsen; Zhou, Xueyao; Alducin, Maite; Zhang, Liang; Jiang, Bin; Guo, Hua

doi:10.1063/1.5016054

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

Journal Article · Wed Jan 03 00:00:00 EST 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5016054· OSTI ID:1498065

Zhou, Linsen ^[1]; Zhou, Xueyao ^[2];

^[3]; Zhang, Liang ^[2];

^[4];

^[1]

Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Univ. of Science and Technology of China, Hefei (China). Dept. of Chemical Physics
Centro de Física de Materiales Centro Mixto, CSIC-UPV/EHU, San Sebastián (Spain); Donostia International Physics Center DIPC, San Sebastián (Spain)
Univ. of Science and Technology of China, Hefei (China). Department of Chemical Physics

The 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. Furthermore, 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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1498065

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 1; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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