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

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 PdSe₂, PtSe₂, PdTe₂, and PtTe₂. 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.

SUBMITTER: Huang H

PROVIDER: S-EPMC6644723 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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

Huang Haihua H Fan Xiaofeng X Singh David J DJ Zheng Weitao W

ACS omega 20180829 8

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 PdSe2, PtSe2, PdT ...[more]

PMID: 31459134

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