Mechanism Exploration and Catalyst Design for Hydrogen Evolution Reaction Accelerated by Density Functional Theory Simulations

Electrocatalytic and photocatalytic water splittings for hydrogen production are sustainable technologies to potentially meet global energy demands without environmental pollution, which however highly depend on efficient and cost-effective catalysts. van der Waals layered materials are promising candidates for catalytic applications because of their unique layered structures and exciting electrical and optical properties. This perspective gives a brief overview of the recent applications of layered materials in electrocatalytic and photocatalytic hydrogen evolution reactions (HERs) from theoretical views. The roles of density functional theory (DFT) simulations in the explorations of layered HER catalysts are highlighted, including rationalizing the experimental findings and designing new catalysts. In the end, future research directions for accelerating the discoveries of HER catalysts are provided.