Vanadium doped B5N3 and B7N5 monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study

Abstract

The Haber-Bosch process, commonly used for ammonia synthesis, can be replaced by the electrochemical nitrogen reduction reaction (NRR), which offers a more environmentally conscious and sustainable approach. However, developing electrocatalysts with low potential, high selectivity, and fast reaction kinetics remains challenging. In the current work, we have theoretically calculated the potential of V@B5N3 and V@B7N5 (V = Vanadium) material which serves as an electrocatalyst for NRR using density functional theory (DFT) simulations. Our results reveal that the monolayer of V@B7N5 exhibits remarkable catalytic activity and effectively suppresses the hydrogen evolution reaction at an overpotential of 0.13 V. Furthermore, the potential-determining step involving the conversion of *N2-*N2H demonstrates a favourable energy barrier, indicating facile kinetics. The V@B7N5 monolayer shows promising selectivity, with an anticipated ammonia production efficiency of 99%. These findings open avenues for employing single-atom catalysts under ambient conditions to synthesise ammonia, offering a potential solution for sustainable ammonia production.