Strategies to improve electrocatalytic performance of MoS₂-based catalysts for hydrogen evolution reactions

Electrocatalytic hydrogen evolution reactions (HERs) are a key process for hydrogen production for clean energy applications. HERs have unique advantages in terms of energy efficiency and product separation compared to other methods. Molybdenum disulfide (MoS₂) has attracted extensive attention as a potential HER catalyst because of its high electrocatalytic activity. However, the HER performance of MoS₂ needs to be improved to make it competitive with conventional Pt-based catalysts. Herein, we summarize three typical strategies for promoting the HER performance, i.e., defect engineering, heterostructure formation, and heteroatom doping. We also summarize the computational density functional theory (DFT) methods used to obtain insight that can guide the construction of MoS₂-based materials. Additionally, the challenges and prospects of MoS₂-based catalysts for the HER have also been discussed.