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Updated: Jun 28, 2025

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Theoretical study of the nitrogen reduction reaction catalyzed by a B-doped MoO2 six-membered ring
Shaona Chen1,2, Demiao Fang2, Zhangyu Zhou2
1School of Transportation, Fujian University of Technology, No. 3, Xueyuan Road, 350000 Fuzhou City, Fujian, China. shijinjinhit@sina.com.
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.
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