Phthalo-carbonitride nanosheets as excellent N2 reduction reaction electrocatalysts: a first-principles study

Abstract

Based on density functional theory computation, a series of transition metal atoms anchored on phthalo-carbonitride (pc-C₃N₂) nanosheets have been investigated for the nitrogen reduction reaction (NRR). The results show that Mo and W atoms anchored on the large holes of pc-C₃N₂ exhibit excellent performance in the NRR with low limiting potentials of −0.24 V and −0.23 V, respectively. Moreover, W@pc-C₃N₂ can effectively suppress the hydrogen evolution reaction. We predict that the porous carbon–nitrogen catalyst W@pc-C₃N₂ has a promising future to explore more favorable applications for the NRR.