论文标题
结构稳定性和超高氢的预测单层2H-CRS2的预测
Prediction for structure stability and ultrahigh hydrogen evolution performance of monolayer 2H-CrS2
论文作者
论文摘要
通过第一原理计算和攀爬图像弹性带方法（Cineb）的组合，我们研究了结构稳定性和单层2H-CRS2的氢进化反应（她）的性能。结果表明，单层2H-CRS2与S空缺的自由能为0.07 eV，与基于PT的催化剂相当，而在单层的表面上，她容易出现Volmer-Heyrovsky机制，没有能量障碍。我们建议她的高性能源于D波段中心的能量水平的降低。此外，S空缺导致电子带隙中间的缺陷状态，并减少S原子层和真空之间的潜在障碍，这有利于提高其性能。
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.
