Theoretical insights into efficient electrocatalysts for nitrogen reduction reaction by transition metal atoms supported on g-C3N4

NH₃ is considered one of the most important chemicals, not only as an industrial feedstock for the production of fertilizers, but also as renewable carbon-free energy carrier. In recent years, electrocatalytic nitrogen reduction reaction (NRR), which uses N₂ and H₂O as raw materials to synthesize NH₃, is considered as one of the most promising methods for N₂ fixation. Therefore, the design and synthesis of NRR electrocatalysts with high catalytic performance is very important. Herein, using density functional theory method, 3d transition metal single atom anchored to g-C₃N₄ as single-atom catalysts was studied for the catalytic reduction of N₂. The results found that V@g-C₃N₄ exhibited high electrocatalytic activity and good catalytic selectivity. The limiting potential was only –0.115 V. Furthermore, the relevant electronic properties of V@g-C₃N₄ were also analyzed. Our work can provide ideas and help to understand the reaction mechanism of single atom doped g-C₃N₄ as NRR electrocatalysts with excellent catalytic performance.