The Catalytic Active Sites of SnSe2 Monolayer for CO2 Reduction Reaction and Hydrogen Evolution Reaction

The Catalytic Active Sites of SnSe2 Monolayer for CO2 Reduction Reaction and Hydrogen Evolution Reaction

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It is recently reported that thin-layered SnSe2 can convert CO2 into formate with high efficiency. In this study, mechanisms for CO2 reduction reaction (CO2RR) and hydrogen evolution reaction (HER) on SnSe2 monolayer are studied by density functional theory (DFT) calculations. The basal plane and edge were not possible active sites, different from most dichalcogenides having edge as an active site. The defects on SnSe2, especially Se vacancies, were responsible for the good catalytic properties of the monolayer, not the metallic Sn formed by oxidation of SnSe2. Suggesting the active sites, this study can be used for catalyst design in the future.
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19. 7. 4 오후 2:10
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It is recently reported that thin-layered SnSe2 can convert CO2 into formate with high efficiency. In this study, mechanisms for CO2 reduction reaction (CO2RR) and hydrogen evolution reaction (HER) on SnSe2 monolayer are studied by density functional theory (DFT) calculations. The basal plane and edge were not possible active sites, different from most dichalcogenides having edge as an active site. The defects on SnSe2, especially Se vacancies, were responsible for the good catalytic properties of the monolayer, not the metallic Sn formed by oxidation of SnSe2. Suggesting the active sites, this study can be used for catalyst design in the future.
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