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

Autor: Shaona Chen, Demiao Fang, Zhangyu Zhou, Zhongxu Dai, Jinjin Shi
Zdroj: Physical Chemistry Chemical Physics (PCCP); 5/7/2024, Vol. 26 Issue 17, p13405-13411, 7p
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index