Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

Kolb Brian; Guo Hua

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Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

机译：通讯：Au（111）上DCl散射的能量转移和反应动力学：从头算分子动力学研究

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Scattering and dissociative chemisorption of DCl on Au(111) are investigated using ab initio molecular dynamics with a slab model, in which the top two layers of Au are mobile. Substantial kinetic energy loss in the scattered DCl is found, but the amount of energy transfer is notably smaller than that observed in the experiment. On the other hand, the dissociative chemisorption probability reproduces the experimental trend with respect to the initial kinetic energy, but is about one order of magnitude larger than the reported initial sticking probability. While the theory-experiment agreement is significantly improved from the previous rigid surface model, the remaining discrepancies are still substantial, calling for further scrutiny in both theory and experiment. Published by AIP Publishing.

机译：使用从头算分子动力学和平板模型研究了DCl在Au（111）上的散射和解离化学吸附，其中Au的最上面两层是可移动的。发现在分散的DC1中有大量的动能损失，但是能量转移的量明显小于实验中观察到的。另一方面，解离性化学吸附概率重现了相对于初始动能的实验趋势，但比报告的初始粘附概率大了一个数量级。尽管理论和实验的协议比以前的刚性表面模型有了很大的改进，但是仍然存在很大的差异，需要对理论和实验进行进一步的审查。由AIP Publishing发布。

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《The Journal of Chemical Physics》 |2016年第1期|共4页
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Kolb Brian; Guo Hua;
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1. Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study [J] . Kolb Brian, Guo Hua The Journal of Chemical Physics . 2016,第1期

机译：通讯：Au（111）上DCl散射的能量转移和反应动力学：从头算分子动力学研究
2. 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 [J] . Zhou Linsen, Zhou Xueyao, Alducin Maite, The Journal of Chemical Physics . 2018,第1期

机译：AB Initio分子动力学研究H + Cl-Au（111） - ＆ HCl + Au（111）：能量耗散对表面声子和电子孔对的影响
3. Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study [J] . Fuechsel Gernot, Zhou Xueyao, Jiang Bin, The journal of physical chemistry, C. Nanomaterials and interfaces . 2019,第4期

机译：HCl从Au（111）的反应性和非反应散射：AB Initio分子动力学研究
4. Molecular dynamics study on energy transfer in surface reaction process of a diatomic molecule [C] . Eiji Takami, Masahiko Shibahara, Masashi Katsuki 日本伝熱シンポジウム . 2000

机译：硅藻分子表面反应过程能量转移的分子动力学研究
5. Ab Initio Molecular Dynamics Study of Nanoscale Heat Transfer and Energy Conversion. [D] . Ji, Pengfei. 2013

机译：从头算分子动力学研究纳米级传热和能量转换。
6. Reactive and Nonreactive Scattering of HCl from Au(111):An Ab Initio Molecular Dynamics Study [O] . Gernot Füchsel, *, Xueyao Zhou, -1

机译：HCl从Au（111）的反应性和非反应性散射：从头算分子动力学研究
7. Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111) [O] . Kroes, G. J., Pavanello, Michele, Blanco-Rey, María, 2014

机译：从Cu（111）和Au（111）扩散H原子的从头算分子动力学计算

Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

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