摘要
本文来用改进模型势方法，计算了Ｈ２分子在Ｎｉ（１０Ｏ）、（１１０）、（１１１）单晶表面解离吸附的反应途径与位能面．通过对比研究，讨论了氢分子在镍三种单晶表面解离吸附的反应途径和位能面的一般规律与趋势．
A modified molecule-Surface intereaction model potential method has been Suggested in this paper.According to the method,the dissociative adsorption potential energy surfaces (PES)and minimum energy paths(MEP)of the dissociation adsorption of H2 molecule on Ni(100),(110),(111)surfaces have been calculated.On the basis of these PES and MEP.the general rule and tendency of the H2,molecule dissociation adsorption on Ni surface have been discussed.
