Abstract
With an appropriate catalyst, hydrogen evolution reaction (HER) by water splitting can be used to produce hydrogen gas. Recently, layered transition-metal dichalcogenides have been proposed as alternative HER catalysts. However, a significant challenge is how to obtain the high-density active sites. With first-principle calculations, we explore the possibility of defect engineering to trigger the HER catalytic activity of basal plane by analyzing monolayer PdSe(2), PtSe(2), PdTe(2), and PtTe(2). It is found that the double-vacancy DV(Se) (DV(Te)) and B-doping can modulate appropriately the interaction between H and basal plane and improve the HER activity of these transition-metal dichalcogenides. Especially, the B-doping with high concentration can increase enormously the density of active sites on basal plane.