Based on density functional theory,as a model of amorphous alloy Ni-Co-P,cluster Ni3CoP′s bond-ing property and catalytic activity are studied.It is found that there is some difference in bonding strength and bonding effect among different atoms in each configuration of cluster Ni3CoP,which can have some big influ-ence on cluster Ni3CoP′s stability;proportion of bond between Co and P is decisive to cluster Ni3CoP′s stabili-ty,varying greatly from singlet state to triplet state.All atoms in each configuration of cluster Ni3CoP contrib-ute to the frontier molecular HOMO and LUMO orbits in some extent,which provides an excellent environ-ment for Ni3CoP′s catalytic reactions.Ni contributes the most to the frontier molecular orbits and widely ditrib-uted.Therefore,it is the most possible catalytic point of cluster Ni3CoP and can make cluster Ni3CoP perform diverse catalytic properties.Additionally,the contribution of Ni and Co was in the contrary trends.%基于密度泛函理论,以团簇Ni3CoP为模型对非晶态合金Ni-Co-P的成键性质以及催化活性进行研究.发现团簇Ni3CoP各构型中不同原子间的成键强度与作用效果存在差异,且对团簇Ni3CoP的稳定性产生较大影响,其中Co-P成键键级所占比例的大小是单重态与三重态构型稳定性出现较大差异的主要原因;团簇Ni3CoP中各原子对前线HOMO、LUMO轨道均有不同程度的贡献,为团簇Ni3CoP的催化反应提供了良好的催化环境;Ni原子是前线轨道的主要贡献者且贡献分布范围广,说明Ni原子最有可能作为团簇Ni3CoP潜在的催化准活性位并且能使团簇Ni3CoP呈现出多样的催化活性;此外,Ni原子与Co原子对前线轨道的贡献呈"此消彼长"之势.
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