Prediction of Strain Effect on Hydrogen Evolution Reaction on VMO-SLMOS2*

The catalytic activity for the hydrogen evolution reaction (HER), as well as the structural and electronic properties, of monolayer MoS2 with single Mo vacancies (VMo-SLMoS2) under different strains were investigated by first-principles density functional theory (DFT) for the first time. We found that the HER catalytic activity of VMo-SLMoS2 can be optimized using biaxial compressive strain. A 4.5% biaxial compressive strain can be used to reduce ΔGH to be only -0.03 eV and -0.04 eV at the active sites. Our results suggest a new way for the applications of SLMoS2 in the optimization of hydrogen evolution performance with point defects.