激发态
离解(化学)
单层
基态
激发
化学
鞍点
势能面
材料科学
分子
分子物理学
原子物理学
物理化学
纳米技术
物理
几何学
数学
工程类
有机化学
电气工程
作者
Tianhui Liu,Bina Fu,Dong H. Zhang
摘要
We present the first six-dimensional quantum dynamics study of HCl on a strained pseudomorphic monolayer of Au deposited on a Cu(111) substrate, utilizing a newly developed machine learning-based potential energy surface. The strain in the surface lattice, resulting from a 12.62% compression of the Au monolayer, induces a significant high barrier height (1.81 eV) and a tight saddle point. These effects lead to a marked suppression of the reactivity of ground-state HCl (v = 0) on Au/Cu(111), while the dissociation probability of vibrationally excited (v = 1) HCl increases substantially. As a result, the vibrational efficiency is notably higher compared to those for HCl on pure Au(111) and alloyed Au/Ag(111) surfaces. In addition, the surface strain induces a distinctive rotational alignment effect in the title reaction, where for HCl in the (v = 0, j) states, dissociation is most favorable when an HCl molecule collides with its rotation perpendicular to the Au/Cu(111) surface (the cartwheel alignment). In contrast, for HCl in the (v = 1, j) states, the opposite (helicopter) alignment is preferred. This leads to a pronounced difference in the effects of rotational excitation, depending on whether HCl is initially in the ground or excited vibrational state.
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