【摘要】 本文应用对势方法构造了Ｈ２－Ｐｄ（１００）和Ｈ２－Ｐｄ（５１０）体系相互作用的ＬＥＰＳ势能面．考察了氢分子在Ｐｄ（１００）面上的非活化前驱态解离吸附特性，理论结果和实验符合得很好．对氢分子在Ｐｄ（５１０）台阶面上的解离吸附行为的研究表明，由于台阶的影响，在台阶下形成了非活化直接解离通道，在台阶上及台阶边棱处，主要存在非活化前驱态解离通道；在台阶面上发现了氢分子的活化吸附．更多还原

【Abstract】 he LEPS potential energy surfaces for the interaction of H2-Pd (100) and H2-Pd (510)systems were constructed by using of the pair-potential method.The dissociative adsorption properties of nonactivated precursor for H2 on Pd(100) surface were studied, the theoretical results are in good agreement with the experimental ones.The dissociative adsorption properties for H2 on Pd(510) step surface show the role of the step is that the direct nonactivated dissociative pathes are formed under the step, the nonactivated precursor pathes are present mainly above the step and near the step edge, the activated adsorption of H2 is discovered on the step surface.更多还原