First-principles study of the conversion of N 2 to NH 3 bygraphene- supported transition metal catalyst

Abstract NH₃ is the most basic raw material in industrial and agricultural production, and it is also an excellent hydrogen carrier, which plays a vital role in the global economy. NH₃ synthesis usually adopts the traditional Haber-Bosch method, which not only consumes a lot of energy but also causes damage to the ecological environment. Electrocatalytic nitrogen reduction reaction (NRR) can produce NH₃ at normal temperature and pressure, so it has attracted a lot of attention. In this study, density functional theory was used to calculate the NRR catalytic mechanism and electrocatalytic performance of graphene-supported triatomic metal clusters. The results showed that VMn₂@Gra has potential as an NRR catalyst, and the lowest energy barrier simulated was 0.56 eV. Through the analysis of electronic properties, it was found that there was charge transfer between metal and N atom, which further promoted the catalytic process. This study promotes the application of triatomic cluster catalysts in the field of NRR, and these findings provide a new understanding of the theory and experiment of new cluster catalytic systems.