High catalyst performance of two-dimensional Ti3B3N3S6 for hydrogen evolution reaction

Single-atom catalysts (SACs) for the hydrogen evolution reaction (HER) is an efficient electrochemical pathway to produce green production. However, development of HER process hampered by lack high-performance electrocatalysts. In this work, we proposed a new π-d conjugated structure Ti 3 B N S 6 monolayer as single-atom using density functional theory (DFT) calculations. The calculated results show that atom active site with high catalytic activity (ΔG H = –0.14 eV) HER. electronic properties were explored electron localization function (ELF), Bader charge analysis and polarized states (PDOS) analysis. can promote transfer during process, which indicates taht considered investigate Gibbs free energy atoms adsorption on eV. Furthermore, origin was PDOS monolayer. Therefore, our work propose catalyst