【摘要】 <正> 催化氢化的一个关键是氢的活化,尽管利用各种近代测试技术进行了研究,但是关于氢的活化机理还是不够清楚.McCreery等曾提出了H₂—W（100）面相互作用推广的LEPS势能面,从理论上能够比较恰当地描述吸附特性;不过模型太粗糙,只用几个不等价吸附位来拟合相互作用势,未能合理地描述H₂在表面上的迁移特性.Vojtik更多还原

【Abstract】 The adsorption, transference and rotation of H2 on Li (100) face were analyzed by using the extended LEPS function. The results show that the interaction between H2 and Li(100) face is of short-range, which varies with the sites and ways of adsorption, and enables H2 existing in stable or sub-stable precursor state molecular adsorption on the surface of lithium. These adsorption states transform mutually by the transference of H2 along the Li(100) surface. The transformation between vertical and horizontal adsorption is made possible by the rotation of H2 around the center of mass.更多还原