物理化学学报 >> 1996, Vol. 12 >> Issue (09): 773-779.doi: 10.3866/PKU.WHXB19960902

研究论文 上一篇    下一篇

氢原子在钯低指数表面上的吸附和扩散

张积树,张文霞,王泽新   

  1. 青岛化工学院应用化学系，青岛 266042|山东师范大学化学系，济南 250014
  • 收稿日期:1995-12-20 修回日期:1996-03-26 发布日期:1996-09-15
  • 通讯作者:

Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces

Zhang Ji-Shu,Zhang Wen-Xia,Wang Ze-Xin   

  1. Department of Applied Chemistry,Qingdao Institute of Chemical Technology,Qingdao 266042|Department of Chemistry,Shandong Normal University,Jinan 250014
  • Received:1995-12-20 Revised:1996-03-26 Published:1996-09-15
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摘要：

采用氢-钯相互作用的五参数Morse势，用对势方法研究了氢原子在Pd（100）、Pd（111）和Pd（110）低指数平坦表面上的吸附和扩散，得到氢原子在三个表面上的吸附位、吸附几何、结合能和本征振动等数据，计算结果和实验结果符合得很好. 在此基础上，系统地研究了三个系统的吸附扩散势能面结构．

关键词: H-Pd相互作用, 对势方法, 表面吸附和扩散, 势能面结构

Abstract:

The 5-parameter-Morse potential of interaction between hydrogen and palladium was constructed, the adsorption and diffusion of hydrogen atom on Pd(100),Pd(111),Pd(110) low index surfaces were studied by means of the classical pair potential methods. The data of the adsorption sites, adsorption geometry, binding energy and eigenvibration etc were obtained for a hydrogen atom on Pd surfaces, they are in good agreement with the experimental results. Meanwhile, the construction of adsoption diffusion potential energy surface was systematically studied for three systems.

Key words: Interaction between hydrogen and palladium, The pairpotential method, Adsorption and diffusion on surfaces, Potential energy surface construction