中文摘要：

为了深入研究Co-Fe-B体系的催化性质,利用密度泛函理论（DFT）方法,在B3LYP/Lan12dz水平下,分别对团簇Co2Fe B2和Co Fe2B2的十余种可能存在的构型进行全参数优化计算和频率验证,通过比较Co和Fe原子比例的不同,得出如下结论：在团簇Co2Fe B2中,单重态的Co原子在HOMO的贡献大于Fe原子,三重态Fe原子在HOMO的贡献大于Co原子,Co和Fe原子都是其潜在的催化活性位点;在团簇Co Fe2B2中,Fe原子在HOMO和LUMO的贡献均大于Co原子,而且Co和Fe原子在HOMO和LUMO变化有此消彼长之势,Fe是主要的催化活性位点。

英文摘要：

In order to make further research of catalytic properties of the Co-Fe-B system,more than ten different configurations of cluster Co2 Fe B2and Co Fe2B2 have been calculated under the B3LYP/Lan12 dz level by using the Density Functional Theory（DFT）method. And by comparing the different percentage of Co,Fe atoms,conclusions are drawn as follows： In cluster Co2 Fe B2 of singlet multiple state,the contribution of Co atoms in HOMO orbitals are greater than the Fe atoms＇,however,in triplet multiple state,the contribution of Fe atoms in HOMO orbitals are greater than Co atoms＇,so Co and Fe atoms are the latent catalytic active sites. In cluster Co Fe2B2,whether doublet multiple state or quadruplet multiple state,the contribution of Fe atoms in HOMO and LUMO orbitals are greater than the Co atoms＇,and the change of Co and Fe atoms takes opposite effect in HOMO and LUMO orbitals,so Fe atoms are the major catalytic active site.