物理化学学报 >> 1996, Vol. 12 >> Issue (10): 910-915.doi: 10.3866/PKU.WHXB19961010

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Ni(115)台阶面对氢表面微观动力学行为的影响

张文霞,王泽新   

  1. 山东师范大学化学系表面和界面化学实验室，济南 250104
  • 收稿日期:1996-04-29 修回日期:1996-06-25 发布日期:1996-10-15
  • 通讯作者: 王泽新

Effect of the Ni(115) Step Surface for the Chemical Kinetics of Hydrogen Atom and Molecule on the Surface

Zheng Wen-Xia,Wang Ze-Xin   

  1. Department of Chemistry,Shandong Teachers' University,Jinan 250014
  • Received:1996-04-29 Revised:1996-06-25 Published:1996-10-15
  • Contact: Wang Ze-Xin

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摘要：

用5参数Morse势模拟氢-镍表面体系相互作用势，考察了氢原子在Ni（115）台阶面上吸附扩散行为. 同时构造了氢分子与Ni（100）和Ni（115）台阶面相互作用推广的LEPS势能面，考察了氢分子解高化学吸附的微观动力学性质．理论结果表明，由于台阶的影响，使氢分子解离的活化垒明显降低，在台阶处形成了氢原子和氢分子表面扩散的捕获势阱．

关键词: H-Ni(115)台阶面体系, H2-Ni(115)台阶面体系, 表面吸附和扩散, 氢分子解离的化学吸附

Abstract:

The interacted potential of the hydrogen-nickel surface system was simulated by means of the 5-parameters Morse potential, the adsorption and diffusion of a hydrogen atom on Ni(115) step surface were studied. The LEPS potential energy surfaces for the interaction of H2-Ni(100) and H2-Ni(115) systems were constructed and the chemcial kinetics of the dissociative adsorption of a hydrogen molecule was studied.
The theoretical results show that, in comparison with Ni(100), the active potential barriers on Ni(115) are decreased obviously for the dissociative adsorption of a hydrogen molecule and trapping potential wells are formed for the surface diffusion of the hydrogen atom and molecule at near step because of the effects of the step surface.

Key words: H-Ni(115) step surface system, H2-Ni(115) step surface system, Adsorption and diffusion of surface, Dissociative adsorption of a hydrogen molecule