Defect and doping engineered Ga2XY as electrocatalyst for hydrogen evolution reaction: First principles study

Recently, chalcogenides have attracted much attention as electrocatalysts in hydrogen evolution reaction (HER). However, few studies have been conducted on the electrocatalytic properties of gallium oxides and chalcogenides. In this paper, a Ga2XY (X =/ Y, X, Y=O, S, Se, Te) defect structure doped by non-metal B, C, N, P, Si, and As have been designed. According to the study, the doping of non-metal atoms can significantly enhance their HER properties, the Ga2OSe-AsXi-Xi structure and Ga2SeTe-SiXi-NM structure possess intensely excellent HER properties in this study with the Gibbs free energy of 0.01 eV and 0.00 eV, respectively. It is found that the Ga2SeTe structure has a more concentrated electron transfer range compared to the Ga2OSe structure, leading to a superior HER performance. This work provides a new idea for the study of HER electrocatalytic performance of the Ga2XY system, and it is expected to be applied to HER catalysts affordably and efficiently.