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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Single-atom catalysts
• nitrogen reduction reaction (NRR)
• DFT
• ammonia synthesis

Disclosure statement

No potential conflict of interest was reported by the author(s).