Perfect monolayer molybdenum disulfide (MoS2) is a promising catalyst for the hydrogen evolution reaction (HER) and the dissociation of water molecules, but its surface severely limits the catalytic properties of the material. The known active sites are marginal and include protocell (MoS2) and single atom (Mo, S) vacancies. In this article, we used the first-principles density functional theory (DFT) calculations to study the effect of strain engineering on the catalytic activity of VMo-SLMoS2 for the HER. We found that the strain effect on the HER catalytic activity of VMo-SLMoS2 was achieved by changing the interaction between the S and Mo around the vacancy. A 4.5% biaxial compressive strain was optimal, and the Gibbs free energy is only −0.03eV and −0.04eV at the active site.

中文翻译：

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应变对${V_{Mo}-SLMoS_{2}}$析氢反应的影响

完美的单层二硫化钼 (MoS2) 是一种很有前途的析氢反应 (HER) 和水分子解离催化剂，但其表面严重限制了材料的催化性能。已知的活性位点是边缘的，包括原始细胞 (MoS2) 和单原子 (Mo, S) 空位。在本文中，我们使用第一性原理密度泛函理论 (DFT) 计算来研究应变工程对 VMo-SLMoS2 对 HER 催化活性的影响。我们发现通过改变空位周围 S 和 Mo 之间的相互作用来实现对 VMo-SLMoS2 HER催化活性的应变效应。4.5% 的双轴压缩应变是最佳的，并且活性位点的吉布斯自由能仅为 -0.03eV 和 -0.04eV。