Strategies to improve electrocatalytic performance of MoS-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 (MoS 2 ) has attracted extensive attention as a potential HER catalyst because of its high electrocatalytic activity. However, the HER performance of MoS 2 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 MoS 2 -based materials. Additionally, the challenges and prospects of MoS 2 -based catalysts for the HER have also been discussed. In this review, we summarize three general classes of effective strategies to enhance the HER activity of MoS 2 and DFT calculation methods, i.e . defect engineering, heterostructure formation, and heteroatom doping.