Theoretical calculation of hydrogen evolution reaction in two-dimensional As2X3(X=S, Se, Te) doped with transition metal atoms

In this paper, density functional theory (DFT) was used to investigate the hydrogen evolution reaction (HER) performance of vacant As2X3(X = S, Se, Te), which is doped with transition metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). The results show that the X-vacancy of As2X3 is stable and can tune the HER activity. According to the scaling relation of Gibbs free energy variation of H* intermediate, the volcano diagram and exchange current density diagram are established. The Co@As2S3 (Delta GH* =-0.09 eV), Co@As2Se3 (Delta GH* =-0.06 eV) and Cu@As2Te3 (Delta GH* = 0.04 eV) systems show good HER performance. Therefore, our research highlights an efficient electrocatalyst for HER with single transition metal atom doping based on As2X3 systems.