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This article investigates the mechanism of hydrogen adsorption on transition metal dichalcogenides (TMDs) as potential catalysts for the hydrogen evolution reaction (HER). Using density functional theory, the relationship between hydrogen adsorption free energy and electronic structure is explored, revealing that various defects can enhance HER activity in MoS2. The findings provide insights for optimizing HER performance in TMDs through doping and defect engineering.

Author

Quynh Nhu

Language

EN