Ni(115)台阶面对氢表面微观动力学行为的影响

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

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）台阶而上吸附扩散行为，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讲．

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.