Diverse atomic structure configurations of metal-doped transition metal dichalcogenides for enhancing hydrogen evolution

Doping foreign metal atoms into the substrate of transition metal dichalcogenides (TMDs) enables the formation of diverse atomic structure configurations, including isolated atoms, chains, and clusters. Therefore, it is very important to reasonably control the atomic structure and determine the structure–activity relationship between the atomic configurations and the hydrogen evolution reaction (HER) performance. Although numerous studies have indicated that doping can yield diverse atomic structure configurations, there remains an incomplete understanding of the relationship between atomic configurations within the lattice of TMDs and their performance. Here, diverse atomic structure configurations of adsorptive doping, substitutional doping, and TMDs alloys are summarized. The structure–activity relationship between different atomic configurations and HER performance can be determined by micro-nanostructure devices and density functional theory (DFT) calculations. These diverse atomic structure configurations are of great significance for activating the inert basal plane of TMDs and improving the catalytic activity of HER. Finally, we have summarized the current challenges and future opportunities, offering new perspectives for the design of highly active and stable metal-doped TMDs catalysts.