First-Principles Calculations for the H Adsorption of Monolayer MoTe2 for Hydrogen Evolution Reaction

Hydrogen from water splitting is seen as a promising future energy source. Pt electrochemical catalysts with an ideal hydrogen evolution reaction (HER) performance face problems relating to their cost and scarcity. Research into transition metal dichalcogenides (TMDs) as alternative catalysts is in demand. In our work, H adsorption on monolayer MoTe2 is investigated at different sites and rates. Through structure and charge distribution analysis, it is found that uniform charge distribution facilitates H adsorption. In addition, the enhanced electronic density of states and reduced band gap calculated by the electronic energy band structure are advantageous for H adsorption. And the Mo edge of MoTe2 is sensitive to the H adsorption rate. Finally, the H adsorbed on the sites is stable at 600 K, as shown in molecular dynamics (MD) calculations. Our work provides a further mechanism for H adsorption on MoTe2.