Activating MoS2 Basal Plane via Non-noble Metal Doping For Enhanced Hydrogen Production

MoS2 is a promising electrocatalyst for hydrogen evolution reaction (HER). However, it is not conducive to the adsorption and dissociation of water, due to the inert basal plane. Herein, we determined a series of non-noble metal doped MoS2 materials with high catalytic activity through first-principles calculation. Under standard conditions, we found through Pourbaix diagram that the basal plane of the doped material would not be terminated by OH* or O*, and could maintain high stability in acidic or alkaline solutions. The formation of new electronic states in the doped material near the Fermi level and subsequent bonding with H atoms is energetically favorable, which activates the inert basal plane. With the increase of doping concentration, Delta G(H) will further approach 0 eV and produce a large exchange current density. We found that the Delta G(H) increases monotonically with the increase of the lowest occupied state E of the doped material, indicating the physical origin of the excellent hydrogen evolution activity caused by doping.