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

• Published in: Physical chemistry chemical physics : PCCP Vol. 26; no. 17; pp. 13405 - 13411
• Main Authors: Chen, Shaona, Fang, Demiao, Zhou, Zhangyu, Dai, Zhongxu, Shi, Jinjin
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.05.2024
• Subjects: Catalysts; Catalytic activity; Chemical reduction; Nitrogenation
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d3cp05342c

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.