MoB/g‐C3N4 Interface Materials as a Schottky Catalyst to Boost Hydrogen Evolution

Abstract Proton adsorption on metallic catalysts is a prerequisite for efficient hydrogen evolution reaction (HER). However, tuning proton adsorption without perturbing metallicity remains a challenge. A Schottky catalyst based on metal–semiconductor junction principles is presented. With metallic MoB, the introduction of n‐type semiconductive g‐C 3 N 4 induces a vigorous charge transfer across the MoB/g‐C 3 N 4 Schottky junction, and increases the local electron density in MoB surface, confirmed by multiple spectroscopic techniques. This Schottky catalyst exhibits a superior HER activity with a low Tafel slope of 46 mV dec −1 and a high exchange current density of 17 μA cm −2 , which is far better than that of pristine MoB. First‐principle calculations reveal that the Schottky contact dramatically lowers the kinetic barriers of both proton adsorption and reduction coordinates, therefore benefiting surface hydrogen generation.