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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 · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5016054· OSTI ID:1498065
 [1];  [2];  [3];  [2];  [4];  [1]
  1. Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
  2. Univ. of Science and Technology of China, Hefei (China). Dept. of Chemical Physics
  3. Centro de Física de Materiales Centro Mixto, CSIC-UPV/EHU, San Sebastián (Spain); Donostia International Physics Center DIPC, San Sebastián (Spain)
  4. Univ. of Science and Technology of China, Hefei (China). Department of Chemical Physics
+ Show Author Affiliations
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.
Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Organization:
USDOE
OSTI ID:
1498065
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 148; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (9)

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N2 on Ru(0001) journal September 2018
Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study journal January 2019
Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H 2 journal January 2018
Intermolecular energy flows between surface molecules on metal nanoparticles journal January 2019
Understanding CO oxidation on the Pt(111) surface based on a reaction route network journal January 2019
Hot-electron effects during reactive scattering of H 2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape journal January 2019
Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD 3 /Cu(111) journal July 2018
Eley Rideal recombination of hydrogen atoms on Cu(111): Quantitative role of electronic excitation in cross sections and product distributions journal February 2019
Dynamics in reactions on metal surfaces: A theoretical perspective journal May 2019

Figures / Tables (7)

Figure 1(p. 4)figure Figure 1
Table I(p. 4)table Table I
Figure 2(p. 5)figure Figure 2
Figure 3(p. 6)figure Figure 3
Figure 4(p. 7)figure Figure 4
Figure 5(p. 7)figure Figure 5
Table II(p. 7)table Table II

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY