Theoretical study of transition metal subphthalocyanine molecules (TM@C24H12N6) as highly active electrocatalysts for the nitrogen reduction to ammonia

In this manuscript, we design a class of transition metal subphthalocyanine molecules as electrocatalysts for NRR. The results indicate that the Nb, Mo, and Tc systems can effectively absorb and activate a N2 molecule and reduce onset potentials (−0.50, −0.43, and −0.65 V, respectively). Among them, the Tc@C24H12N6 molecule has exceptionally high selectivity for NRR with the Faraday efficiency (FE) of ∼ 99.9 %. Therefore, the good stability, outstanding adsorption and activation properties of N2, very low onset potential, and high selectivity of Tc@C24H12N6 indicate it possesses promising catalytic activity for NRR among the investigated catalysts.