Enhanced N2 fixation on V2C by transition metal doping: First-principles calculation

Abstract Electrocatalytic nitrogen fixation provides an alternative approach to replace the Haber-Bosch process for ammonia synthesis. We systematically investigated transition metal atoms (Fe, Co, Mo, Ru) anchored on defected V2C for electrocatalytic nitrogen fixation based on first-principles calculation. The calculated results show that the overpotential of NRR on Mo doped V2C is only 0.49 eV along the mixed enzyme pathway, which is much lower than that of pristine V2C (0.61 eV). Such low overpotential is related to the cooperation of the diatom of Mo and V, which promotes the activation of nitrogen molecules. Besides, the adsorption of nitrogen on Mo doped V2C is significantly greater than that of H+ . Therefore, HER can be effectively inhibited. The extremely low overpotential and good selectivity make Mo/V 2C a potential catalyst for NRR.