Research on the Catalytic Active Site of Cluster Co₃FeP

Taking cluster Co₃FeP as the local structure model, at the level of B3LYP/Lan12dz quantum chemistry, the topology principles and density functional theory were used to optimize triplet and singlet states and calculate the frequencies, and 4 singlet optimized configurations and 5 triplet optimized configurations were obtained. The effects of geometry and spin multiplicity on the catalytic activity of cluster Co₃FeP were studied by using the frontier orbital theory and Koopmans theorem. The results show that the geometry and spin multiplicity of the configuration affect the catalytic activity. Except for the configurations 1⁽³⁾, 2⁽³⁾ and 3⁽³⁾, the other configurations can easily catalyze the reactions with electrophilic reagents in the substrate. Among all the optimized configurations, configuration 3⁽³⁾ has the best catalytic activity, and Co is the only effective catalytic active site of cluster Co₃FeP.