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.