Efficient biatom catalyst for nitric oxide reduction based on monolayer carbon nitride.

• Potentials of biatom doped in g-C 3 N 4 as promising NORR catalysts are studied by DFT. • According to reasonable screening strategy, the BAC based on g-C 3 N 4 was screened. • The results showed that 2Mn@g-C 3 N 4 has excellent catalytic activity and selectivity. NO reduction reaction (NORR) is not only an attractive method for sustainable ammonia (NH 3) production, but also a green method to eliminate the harmful gas NO. But a few NORR catalysts have been explored at present, and it remains a great challenge to explore efficient catalysts for the conversion of NO to NH 3. Here, based on first-principles calculations, we proposed a g-C 3 N 4 -based biatomic catalyst (BAC) as a promising candidate for NORR. We systematically studied the activation and conversion of NO on g-C 3 N 4 loaded with double 3d transition metal (TM), 3d TM and non-metallic atom, double non-metallic atoms. After screening for structural stability, adsorption of NO, catalytic activity of NORR and selectivity of NH 3 , it is found that 2Mn@g-C 3 N 4 is a stable NORR catalyst with high catalytic activity and selectivity. And then studied the charge variation to understand in depth the mechanism of its high catalytic activity. In addition, we also verified that all the structures have good thermodynamic stability, and g-C 3 N 4 can be used as a suitable substrate for diatomic catalyst. This study not only provides an idea for screening BACs for the synthesis of NH 3 by NO reduction, but also shows that BACs has great potential of NORR and contributes to the application of BACs in other electrochemical reactions. [Display omitted] [ABSTRACT FROM AUTHOR]