Theoretical study of the nitrogen reduction reaction catalyzed by a B-doped MoO2 six-membered ring

Abstract

In this study, two potential catalysts with double-B atom-doped atomic MoO₂ (B₂/MoO₂) and single-B atom-doped atomic MoO₂ (B/MoO₂) were designed and constructed. The thermodynamics and selectivity of two catalysts in the nitrogen fixation reaction were analyzed by a DFT calculation method. The results show that B₂/MoO₂ shows better adsorption activation and reduction and can effectively activate nitrogen molecules by two adjacent boron atoms. It achieves an extremely low overpotential of −0.18 V and rapid NRR kinetics through an enzymatic mechanism. Therefore, B₂/MoO₂ is a very promising NRR candidate catalyst. This research shows that doping with diatomic B (as an active site) results in an excellent NRR catalytic activity, which provides a certain theoretical basis for the preparation of high-performance NRR catalysts.