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arXiv · 2001.06161

Prediction for structure stability and ultrahigh hydrogen evolution performance of monolayer 2H-CrS2

Feng Sun·Aijun Hong·Wenda Zhou·Cailei Yuan·Wei Zhang
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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.

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Feng Sun, Aijun Hong, Wenda Zhou, Cailei Yuan, Wei Zhang. 2020-01-17. Prediction for structure stability and ultrahigh hydrogen evolution performance of monolayer 2H-CrS2. https://arxiv.org/abs/2001.06161

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