A DFT Study: Single Transition Metal Atom Doped MoS2 as Efficient Electrocatalysts for the Nitrogen Reduction Reaction

The electrocatalytic nitrogen reduction reaction (eNRR) offers a promising green and sustainable pathway for ammonia synthesis. In this study, the eNRR performance of single transition metal atom doped Mo vacancy monolayer MoS₂ catalysts was systematically investigated through density functional theory (DFT) calculations. Results reveal that Re-doped MoS₂ exhibits excellent eNRR catalytic activity with a limiting potential of only −0.296 V for the rate-determining step, while the hydrogen evolution reaction (HER) is effectively suppressed at this potential. Further mechanistic analysis indicates that the strong interaction between transition metal atoms and the MoS₂ substrate, as well as the optimized electronic structure, synergistically promotes N₂ adsorption and activation, thus lowering the energy barrier of the eNRR. This study provides theoretical guidance for the design of high-performance eNRR catalysts.