The Effects of Plasma-Induced Etching and Doping of MoSe₂ Catalyst for the Improvement of Electrochemical Activity

MoSe₂ nanosheets are functionalized by tuning the ion energy and flux of radicals in argon and oxygen plasma to tailor the etching and doping. Plasma simulation and molecular dynamics fathom the interactions between the plasma and MoSe₂ nanosheets. The finite element method (FEM) and first-principles density-functional theory (DFT) calculations predict the property changes of the catalyst after plasma functionalization. Optimum plasma processing parameters produce balanced etching, doping effects and vacancies reservation on the improvement of active sites, conductivity and decrease of absorption energy, consequently enhance the hydrogen evolution reaction (HER).