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Single-atom catalysts are considered as a promising method for efficientenergy conversion, owing to their advantages of high atom utilization and lowcatalyst cost. However, finding a stable two-dimensional structure and highhydrogen evolution reaction (HER) performance is a current research hotspot.Herein, based on the first-principles calculations, we identify the HERproperties of six catalysts (TM@MoSi2N4, TM = Sc, Ti, V, Fe, Co, and Ni)comprising transition metal atoms anchored on MoSi2N4 monolayer. The resultsshow that the spin-polarized states appear around the Fermi level afteranchoring TM atoms. Therefore, the energy level of the first availableunoccupied state for accommodating hydrogen drops, regulating the bondingstrength of hydrogen. Thus, the single transition metal atom activates theactive site of the MoSi2N4 inert base plane, becoming a quite suitable site forthe HER. Based on {\Delta}GH*, the exchange current density and volcano diagramof the corresponding catalytic system were also calculated. Among them,V@MoSi2N4 ({\Delta}GH* = -0.07 eV) and Ni@MoSi2N4 ({\Delta}GH* = 0.06 eV)systems show efficient the HER property. Our study confirms that the transitionmetal atom anchoring is an effective means to improve the performance ofelectrocatalysis, and TM@MoSi2N4 has practical application potential as a highefficiency HER electrocatalyst.

Transition metal single-atom anchored on MoSi2N4 monolayer as highly efficient electrocatalyst for hydrogen evolution reaction