论文部分内容阅读
(一)计算方法及模型 计算过程及确定参数方法见文献。过渡金属Pt,Ru的d轨道采用双ξ Slater基函。按Anders等人方法引入内层p轨道的排斥项。M—C相邻原子间的排斥能用Er=Ae~(-Rα)表示,式中R为原子间距,A,α对Ru—C以次为750eV,0.31A~(-1)对Pt-C为614eV,0.32A~(-1)。附载催化剂模型参照Grabwski等人工作选择双正四面体结构模型,截断部分的影响参照 Kazansky等人方法引入拟
(A) calculation method and model calculation process and determine the parameters See literature. The d orbitals of transition metals Pt and Ru adopt double ξ Slater basis functions. Introduce the exclusion term of the inner p-orbit by the method of Anders et al. The repulsiveness between adjacent atoms of M-C can be expressed as Er = Ae ~ (-Rα), where R is the atomic distance, A and α are the same for Ru-C with 750eV and 0.31A ~ (-1) C is 614 eV, 0.32 A ~ (-1). Catalyst model with reference to the work of Grabwski et al selected double tetrahedron structure model, the impact of the truncated part of the reference Kazansky method introduced into the proposed