Abstract
Hydrogen, recognised as a pure energy carrier, has gathered great attention as a potential solution to the pressing global energy challenges we face today. The growing demand for sustainable energy sources has underscored the necessity for economical methods of hydrogen production. In this work, molybdenum disulfide (MoS2) was doped with Mn, Zn, and Co to investigate its Hydrogen Evolution Reaction performance using Density functional theory calculations. The adsorption energy of H on the various surfaces, which ranged between 6.47 – 9.19 eV shows that the dopants can be ranked in terms of their theoretical catalytic efficiency for HER in the following order: MoS2Mn > MoS2Zn≈MoS2Co > MoS2. In addition, the doping did not affect the surface expansion rate of the material, indicating that doping did not deform the material. However, the band gap decreased significantly from 2.07 eV in pristine MoS2 to 0.02 – 0.42 eV in the doped MoS2, suggesting that the improved catalytic effect is due to electronic effects. Our results suggest that transition metal doping is a highly effective strategy for engineering the electronic structure of MoS2 and transforming its catalytically inactive basal plane into efficient active sites for HER.