Computational screening of χ<inf>3</inf> borophene based single-atom catalysts for N<inf>2</inf> reduction

Under ambient conditions, nitrogen reduction to ammonia through electrochemical reactions could be a promising strategy to circumvent the energy and capital-intensive commercial Haber−Bosch (HB) process. But developing suitable catalysts to compete with the similar reaction rate of the commercial HB process is the main bottleneck. In this paper, 3d, 4d, and 5d transition metals anchored on χ3 borophene have been considered as single-atom catalysts for ammonia synthesis. Comprehensive computational screening and systematic evaluation have been carried out to understand the catalytic activity and selectivity of these catalysts through two different reaction pathways: distal and alter. Fe and Mn-based SAC has the lowest overpotential (0.64 V and 0.79 V) in the distal and alter process, respectively. These catalysts also has depicted better selectivity to NRR compared to HER.