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

作者：Zhou, Linsen; Zhou, Xueyao; Alducin, Maite; Zhang, Liang; Jiang, Bin^*; Guo, Hua^*

来源：Journal of Chemical Physics, 2018, 148(1): 014702.

DOI：10.1063/1.5016054

• HOT-ATOM REACTIONS
• TOTAL-ENERGY CALCULATIONS
• GAS-SURFACE REACTION
• WAVE BASIS-SET
• METAL-SURFACES
• HYDROGEN-ATOMS
• RECOMBINATIVE DESORPTION
• AU(111) SURFACE
• ELECTRON-GAS
• H(D) ATOMS

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. 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. Published by AIP Publishing.

• 出版日期2018-1-7
• 单位中国科学技术大学