Using cluster Ni3CoP as a model,the catalytic properties of amorphous alloy Ni-Co-P were studied by using the frontier molecular orbit theory.It was found that different atoms in each configuration of cluster Ni3CoP all contribute to the frontier molecular orbits to different extents,among which Ni contributes the most to the frontier molecular orbit.Therefore,it is the most possible catalytic point of cluster Ni3CoP.Through ana-lyzing the energy gap of each configuration,it was found that 5(1),as the only configuration which is a hooded triangular cone,has a lowest energy gap,which possibly indicates its good catalytic property in chemical reac-tions.Analyzing the DOS diagrams of each configuration indicated that the cluster Ni3CoP as a catalyst has a fairly good ability to supply electrons when joining in catalytic reactions. Simultaneously,the ability of the cluster Ni3CoP to accept electrons in catalytic reactions cannot be ignored either.Therefore,the cluster Ni3CoP can be an excellent catalyst.%以团簇Ni3CoP为模型,从前线轨道的角度对非晶态合金Ni-Co-P的催化性质进行研究.发现团簇Ni3CoP各构型中不同原子对其前线轨道均有不同程度的贡献,且Ni原子的贡献最大,说明Ni原子最有可能作为团簇Ni3CoP潜在的催化准活性位点;分析各构型的能隙差,发现团簇Ni3CoP中唯一的戴帽三角锥型5(1)的能隙差最小,在化学反应中可能具有较强的反应活性;分析团簇Ni3CoP各构型的态密度图,发现团簇Ni3CoP作为催化剂在催化反应过程中具有较强的提供电子的能力,但同时其接受电子的能力也不能忽视,说明团簇Ni3CoP是十分优良的催化剂.
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