物理化学学报 >> 1994, Vol. 10 >> Issue (02): 121-125.doi: 10.3866/PKU.WHXB19940206

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氢原子在Pd(997)台阶面上的吸附和扩散

王泽新, 郝策, 张峰, 张文霞, 陈宗淇   

  1. 青岛化工学院应用化学系，青岛 266042
  • 收稿日期:1992-06-30 修回日期:1992-11-24 发布日期:1994-02-15
  • 通讯作者:

Adsorption and Diffusion of Hydrogen Atom on Pd(997) Step Surface

Wang Ze-Xin, Hao Ce, Zhang Feng, Zhang Wen-Xia, Chen Zong-Qi   

  1. Department of Applied Chemistry, Qingdao Institute of Chemical Technology, Qingdao 266042
  • Received:1992-06-30 Revised:1992-11-24 Published:1994-02-15
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摘要：

用对势方法研究了氢原子在Pd（997）台阶面上的吸附和扩散．计算结果表明，氢原子在台阶下形成最稳定的吸附态，并分析了其新的振动模式．理论分析表明，台阶对下台面上扩散的氢原子形成捕获势，对上台面扩散的氢原子形成反射势，很好地支持了实验结果．

关键词: H/Pd(997), 台阶面体系, 对势方法, 吸附和扩散

Abstract:

The adsorption and insion of hydrogen atom on Pd(997) step surface was studied by the pair-potential method. Calculated results show that the most stable adsorption state is one of the hydrogen atoms being adsorbed under the step. New vibration modes of the adsorption states were analyzed theoretically. The role of step is that the trapping potential wells are formed for the diffusion of a hydrogen atom on the lower terrace and the reflective potential is set up for that on the upper terrace.

Key words: Pd(997) step surface system, Pair-potential method, Adsorption and diffusion