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 Ga 2 XY (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 Ga 2 OSe-As Xi -Xi structure and Ga 2 SeTe-Si Xi -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 Ga 2 SeTe structure has a more concentrated electron transfer range compared to the Ga 2 OSe structure, leading to a superior HER performance. This work provides a new idea for the study of HER electrocatalytic performance of the Ga 2 XY system, and it is expected to be applied to HER catalysts affordably and efficiently. • Screening of non-metal doped Ga 2 XY defective structures for HER electrocatalytic performance. • The introduction of Ga vacancies significantly enhances the HER performance of Ga 2 XY structures. • The Ga 2 SeTe defective doped structure has a more concentrated electron transfer range compared to the Ga 2 OSe structure. • The As-doped Ga 2 OSe structure and the Si-doped Ga 2 SeTe structure containing Ga defect have a near-zero ΔG H. [ABSTRACT FROM AUTHOR]