Theoretical study of the nitrogen reduction reaction catalyzed by a B-doped MoO 2 six-membered ring

In this study, two potential catalysts with double-B atom-doped atomic MoO (B /MoO ) and single-B atom-doped atomic MoO (B/MoO ) 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...

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Published in:Physical chemistry chemical physics : PCCP 2024-05, Vol.26 (17), p.13405-13411
Main Authors: Chen, Shaona, Fang, Demiao, Zhou, Zhangyu, Dai, Zhongxu, Shi, Jinjin
Format: Article
Language:English
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Summary:In this study, two potential catalysts with double-B atom-doped atomic MoO (B /MoO ) and single-B atom-doped atomic MoO (B/MoO ) 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 B /MoO 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, B /MoO 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/D3CP05342C