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.