Single Mo atom supported on defective BC2N monolayers as promising electrochemical catalysts for nitrogen reduction reaction

Abstract First-principles calculation has been performed to systematically investigate the NRR catalytic performance of a single Mo atom supported on two BC2N monolayers with different defects. It is found that the Mo atom can be stably anchored on type-A BC2N monolayer with the defect of VBC, the NRR catalytic activity of which will be promoted. From the exhaustive discussion of possible catalytic pathways, further calculation has predicted that the Mo@type-A with VBC exhibited the quite low overpotential of 0.441 V via the distal mechanism. In addition, the type-B BC2N with VCC is suited for the substrate of SACs, and the Mo@type-B VCC also has outstanding catalytic performance through an alternating mechanism, due to an overpotential value of 0.516 V. This study calls for more attention to various defects of BC2N monolayers, and give guidance to develop more effective SACs for nitrogen reduction reaction.