Recently, considerable attention have been paid to the novel dye-sensitized solar cells (DSSCs), which are based on transition metal compounds (TMCs) catalysts.TMCs catalysts exhibiting Pt-like.catalytic activity showed a great development potential of the novel DSSCs.To clarify the mechanism of the catalytic performance in novel DSSCs, the first-principle density functional theory calculations (DFT) and the ab-initio Car-Parrinello molecular dynamics (CPMD) simulations were performed.The DFT-CPMD calculation provides a better understanding of the prominent catalytic properties of TMCs catalysts in novel DSSCs.