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- W3090999401 abstract "By a combination of the first-principles calculations and climbing image nudged elastic band method (ciNEB) we investigate structure stabilities and hydrogen evolution reaction (HER) performance of monolayer 2H-CrS2. The results suggest the free energy for the Volmer reaction in the monolayer 2H-CrS2 with S vacancy is 0.07 eV, comparable with Pt-based catalyst, and HER on the surface of the monolayer is prone to the Volmer-Heyrovsky mechanism with no energy barrier. We propose that high HER performance stems from the reduction of the energy level of d-band center. Additionally, the S vacancy leads to defect states in the middle of electronic bandgap and the reduction of potential barrier between the S atom layer and the vacuum, which is conducive to improve HER performance." @default.
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- W3090999401 date "2020-01-17" @default.
- W3090999401 modified "2023-09-26" @default.
- W3090999401 title "Prediction for structure stability and ultrahigh hydrogen evolution performance of monolayer 2H-CrS2" @default.
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- W3090999401 doi "https://doi.org/10.48550/arxiv.2001.06161" @default.
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