Investigation on bifunctional catalytic performance of Anti-Perovskite Ni3ZnC, Co3ZnC and Ni3FeN for Hydrogen/Oxygen evolution reactions

Low-cost anti-perovskites (X3AB) as efficient bifunctional electrocatalysts for water splitting have been reported recently. However, its microscopic catalytic mechanism is not clear. In this paper, hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performance of three typical bifunctional anti-perovskite catalysts Ni3ZnC, Co3ZnC and Ni3FeN were calculated for the first time. Comprehensive analysis reveals that HER catalytic performance ranking: Ni3ZnC (100) > Ni3FeN (111) > Co3ZnC (100). Combined with the OER catalytic activity, we concluded that Ni3ZnC (100) may have the best bifunctional performance. We also calculated the transition-metal doping effect and concluded that the doping of Fe for Co3ZnC and Cu for Ni3FeN may further enhance the bifunctional catalytic activity. The effect of experimentally common carbon vacancies was calculated to be detrimental to the HER performance. Our work gave an atomic perspective of HER and OER catalytic mechanisms of anti-perovskites, which is helpful for the further development of water splitting electrocatalysts.