Citation: Zheng Wen-Xia, Wang Ze-Xin. Effect of the Ni(115) Step Surface for the Chemical Kinetics of Hydrogen Atom and Molecule on the Surface[J]. Acta Physico-Chimica Sinica, 1996, 12(10): 910-915. doi: 10.3866/PKU.WHXB19961010
Ni(115)台阶面对氢表面微观动力学行为的影响
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．
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关键词:
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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
English
Effect of the Ni(115) Step Surface for the Chemical Kinetics of Hydrogen Atom and Molecule on the Surface
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.
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