Nitrogen Reduction Reaction Catalyzed by Diatomic Metals Supported by N-Doped Graphite

In this article, for the transition metal-nitrogen ligand Mn-M@N6-C (M = Ag, Bi, Cd, Co, Cr, Cu, Fe, Hf, Ir, Mo, Nb, Ni, Os, Pd, Pt, Re, Rh, Ru, Sc, Ta, Tc, V, Y, Zn, Zr, Ti, W), by comparing amount of change in length N-N triple-bond, and calculating adsorption energy N2 charge around N2, it is shown that activation effect Nb-Mn@N6-C on single-atomic layer graphite substrate relatively good. The calculation structural stability shows Y) load stable when substrate. Through calculations, a series data such as free reaction path are obtained, final results show preferred mechanism NRR alternating Mn-Ti@N6-C, limit potential only 0.16 eV, Mn-Ti@N6-C has good activity. addition, vertical Mn-Y@N6-C 0.39 eV. also catalyzing