Electrocatalytic Reduction of N₂ Using Metal-Doped Borophene

Ammonia synthesis is an essential process in chemistry and industry. However, it is limited by the lack of efficient catalysts and high energy costs. Developing highly efficient systems for ammonia synthesis is an important and long-standing challenge. In this paper, a large class of metal atoms (including 3d/4d transition metals and main group metals) anchored onto borophene have been studied as single atom catalysts for ammonia synthesis. After comprehensive computational screening and systematic evaluation, four candidates stand out. We predict that Mo, Mn, Tc, and Cr@BM-β₁₂ will have superior performance for catalytic reduction of N₂ to NH₃ with low limiting potentials of -0.26, -0.32, -0.38, and -0.48 V, respectively. Furthermore, we studied the activity of the competitive HER on M@BM-β₁₂. The results implied that the two materials Mo@BM-β₁₂ and Mn@BM-β₁₂ showed HER suppression. These properties exceed most currently reported nitrogen reduction reaction electrocatalysts. Our results suggest the possibility of efficient electrochemical reduction of N₂ to NH₃ in a lower energy process.