The local electronic structure modulation of the molybdenum selenide–nitride heterojunction for efficient hydrogen evolution reaction

Abstract

For the industrial implementation of electrochemical hydrogen production, the large-scale production of low-cost, high-efficiency, and stable electrocatalysts that work well at high current densities is critical under alkaline conditions. Here, we report a large-scale approach for the production of low-cost and highly efficient molybdenum selenide–nitride (MoSe₂–Mo₂N) Schottky heterojunction catalysts. Density functional theory (DFT) shows that the construction of the Schottky heterojunction can induce self-driven electron transfer that not only optimizes the electronic structure at heterointerfaces but also tunes the hydrogen adsorption and dissociation behavior. The MoSe₂–Mo₂N/Mo electrode delivers a high current density of 1000 mA cm⁻² at an overpotential of 462 mV for hydrogen evolution in alkaline media, which are superior to those of commercial Pt/C electrodes. The mature manufacturing technology is scalable and has been confirmed as a feasible strategy to access the large-scale synthesis of molybdenum dichalcogenide-based Schottky heterojunction catalysts at industrial levels.