gt-C₃N₄ coordinated single atom as an efficient electrocatalyst for nitrogen reduction reaction

The electrochemical reduction of nitrogen to ammonia is a promising way to produce ammonia at mild condition. The design and preparation of an efficient catalyst with high ammonia selectivity is critical for the real applications. In this work, a series of transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, and Cd) atoms supported by gt-C₃N₄ (TM/gt-C₃N₄) are investigated as electrocatalysts for the nitrogen reduction reaction (NRR) based on density functional calculations. It is found that Mo/gt-C₃N₄ with a limiting potential of -0.82 V is the best catalyst for standing-on adsorbed N₂ cases. While for lying-on adsorbed N₂ cases, V/gt-C₃N₄ with a limiting potential of -0.79 V is better than other materials. It is believed that this work provides several promising candidates for the non-noble metal electrocatalysts for NRR at mild condition.