Abstract: Based on topological principles and density functional theory,the catalytic reaction mechanism and the reasons behind the activity of the Co₂Mo₂P₃ cluster were investigated. Using the Gaussian09 program at the B3LYP/Lanl2dz level,full parameter optimization and computational analysis of the cluster's initial configuration were performed. Through an analysis of the contributions of each atom in the Co₂Mo₂P₃ cluster to the HOMO and LUMO orbitals,we found that the Co atoms contribute 53.511% and 59.013% to the frontier orbitals,indicating their potential as active sites in the cluster. Additionally,observations of the density of states and HOMO-LUMO plots revealed that the Co atoms played a significant role in generating the peaks in the Fermi energy levels. Further analysis of the energy gap and Koopmans' theorem showed that configurations 1⁽⁴⁾ and 3⁽⁴⁾ had strong electron-gaining and electron-donating capabilities,respectively,and possess higher catalytic activity compared with other configurations. These results provide robust support for a deeper understanding of the catalytic performance of the Co₂Mo₂P₃ cluster. The findings of this study offer essential theoretical insights into the catalytic reaction mechanism and activity generation of the Co₂Mo₂P₃ cluster,providing valuable references for further optimizing catalytic performance and designing efficient catalysts.

Key words: Co₂Mo₂P₃ cluster, density functional theory, front-line tracks, catalytic properties, state density, energy gap, Koopmans' theorem