Computational Insight into Transition Metal Atoms Anchored on B₂C₃P as Single‐Atom Electrocatalysts for Nitrogen Reduction Reaction

Abstract NH 3 is not only an important chemical raw material but also a high‐energy storage chemical with zero carbon. Electrocatalytic nitrogen reduction reaction (NRR), which can be driven by clean electric energy under ambient conditions, has become a promising technology for NH 3 synthesis due to its environmentally friendly properties. Because of the limitations of low yield and high overpotential, efficient catalysts are urgently needed to solve this problem. In this study, based on density functional theory method and high throughput screening strategy, the NRR was investigated on transition metal single atom anchored to 2D B 2 C 3 P surface (TM@B 2 C 3 P) as single‐atom catalysts (SACs). The results showed that V@B 2 C 3 P and Ti@B 2 C 3 P have good catalytic properties, and the limiting potentials were −0.10 and −0.24 V, respectively. Furthermore, the charge density difference and crystal orbital Hamilton population calculations demonstrated that the high catalytic activity can be attributed to the obvious charge transfer between TM@B 2 C 3 P and the adsorption intermediates. It is hoped that this work can play a certain role in exploring the application of SACs in NRR.