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

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.

Automated summary

Introducing Schottky heterojunction optimized the electronic structure and tuned the hydrogen adsorption and dissociation behavior, leading to improved performance in hydrogen evolution. The MoSe2-Mo2N/Mo electrode demonstrated efficient hydrogen evolution in alkaline media, outperforming commercial Pt/C electrodes.