TMDs-passivated MXenes as boosting electrocatalyst for hydrogen evolution reaction

Passivating MXene with conductive materials transition metal dichalcogenides (TMDs) has been emerging as a sustainable strategy for improving activity of electrocatalysis. Herein, by first-principles calculation, a series of TMDs-passivated MXenes catalysis for HER were investigated and the structural, electronic, mechanical properties, and activity of HER were analyzed including MXene/VS2 and MXene/WS2 in details. The results indicated that all of TMDs-passivated MXenes have superior stability and electrical conductivity. Among selected HER catalyst, Zr2CO/VS2, Hf2CO/VS2 and Zr2CO/WS2 show the potential to be excellent HER catalyst based on the Delta GH results and high stability. The promising Hf2CO/VS2 catalysts can be well rationalized by the optimal binding strength with the H* species, which is mainly determined by the degree of charge redistribution on the active sites. This work demonstrates that the HER activity of MXene can be tuned by TMDs-passivating and develop novel catalysts for other electrocatalytic reactions.