Phthalo-carbonitride nanosheets as excellent N 2 reduction reaction electrocatalysts: a first-principles study.

Based on density functional theory computation, a series of transition metal atoms anchored on phthalo-carbonitride (pc-C 3 N 2 ) 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-C 3 N 2 exhibit excellent performance in the NRR with low limiting potentials of -0.24 V and -0.23 V, respectively. Moreover, W@pc-C 3 N 2 can effectively suppress the hydrogen evolution reaction. We predict that the porous carbon-nitrogen catalyst W@pc-C 3 N 2 has a promising future to explore more favorable applications for the NRR.