The 2H phase MoSe2 of high chemical stability and excellent catalytic activity is a promising catalyst for the hydrogen evolution reaction (HER) as a potential candidate, due to its low cost, high efficiency and abundant production. However, the HER catalytic efficiency of
MoSe2 largely depends on the activity of reaction sites including the basal plane and the edges, and remains low because only the Mo edge sites are active. Herein, we have calculated the structural stability, catalytic activity, and strain engineering on sulfur substituted MoSe2
catalytic structures (Mo(Se1–xSx)2) by density functional theory. The results demonstrate that most of Mo(Se1–xSx)2 monolayers are thermodynamically stable and the HER activity of the
Mo(Se1–xSx)2 monolayers can be effectively tuned by both element substitution and strain engineering with the mechanisms uncovered at the atomic level. This study provides the experiments theoretical references for the novel catalyst design
of the hydrogen evolution reaction.
Nitrogen-Plasma-Treated Continuous Monolayer MoS2 for Improving Hydrogen Evolution Reaction