Single transition-metal atom coordinated graphite carbon nitride, including the metal atom doped g-C 3 N 4 system, displays catalytic activity comparable to that of the noble metal Pt catalyst with outstanding performance. Herein, we investigate the single atom catalytic performance of g-C 3 N 3 embedded by a single transition metal atom (MÀ C 3 N 3 ; M=Mn, Fe, Co, Ni, Cu, Rh, Pd, Ag, and Pt) for hydrogen evolution reaction (HER) using density functional theory (DFT) calculations. The results indicate that all the MÀ C 3 N 3 catalysts are thermally and dynamically stable systems. By comparing the Gibbs free energies, we found that the RhÀ C 3 N 3 catalyst exhibits the best HER electrocatalytic performance among the investigated systems. Subsequently, analysis of electronic structure indicates that the RhÀ C 3 N 3 system displays a metallic behavior, which is a beneficial feature for an adequate HER electrocatalyst. Finally, the charge density difference of the RhÀ C 3 N 3 structure further supports the rationality of our results. This study provides a new candidate of low-cost, high-performance, and highly active non-noble metal electrocatalysts.

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