Abstract：Cluster Co4P was used as the local structure of Co-P system. Six kinds of optimized configurations were obtained by full parameter optimization calculation. The chemical reaction activity and catalytic activity of the cluster were studied. Through the comprehensive analysis of the energy gap， softness and frontline orbital diagram， it is concluded that configuration 2(4) and configuration 3(2) have excellent chemical reactivity and conductivity compared with other optimized configurations， among which configuration 2(4) has better performance and is able to be used as a research target of electrode materials. In addition， density of states analysis revealed that configuration 2(4) also has good activity in the catalytic reaction and excellent catalytic potential.
2021, Vol. 55 
