Feasibility of N2 Reduction on the V Anchored 1T−MoS2 Monolayer: A Density Functional Theory Study

Abstract

Developing efficient electrocatalysts for nitrogen reduction reaction (NRR) at ambient conditions is crucial for NH₃ synthesis. In this manuscript, the NRR performance of the transition metal anchored MoS₂ monolayer with 1T atomic structure (1T−MoS₂) is systematically evaluated by density functional theory computations. Our results reveal that the V decorated 1T−MoS₂ exhibits the outstanding catalytic activity toward NRR via distal mechanism where the corresponding onset potential is 0.66 V, being superior to the commercial Ru material. Furthermore, the powerful binding energy between the V atom and the 1T−MoS₂ provides the good resistance against clustering of the V dopant, indicating its stability. Overall, this work provides a potential alternative for the application of NH₃ synthesis.