Abstract
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.
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