High catalytic activity of Ti-porphyrin for NO reduction by CO: a first-principles study

摘要

The present theoretical study was carried out to investigate the NO reduction by CO over a Ti-porphyrin catalyst. Thus, density functional theory with and without the van der Waals correction was employed. The calculated adsorption energies show that the Ti-porphyrin is active in bending the NO and CO molecules. So, we proposed two reaction mechanisms for the NO reduction by CO on Ti-porphyrin. The calculated activation energies show that both mechanisms are plausible and feasible at room temperature. The Ti-porphyrin shows a good catalytic activity to NO reduction by CO compared to conventional Rh7+ cluster catalyst. These results indicate that the Ti-porphyrin is a promising candidate for reducing NO and CO gases from our environment.