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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.

Modulation of Hydrogen Evolution Catalytic Activity of Basal Plane in Monolayer Platinum and Palladium Dichalcogenides