A Feasible Strategy for Identifying Single‐Atom Catalysts Toward Electrochemical NO‐to‐NH3 Conversion

Combining NO removal and NH3 synthesis, electrochemical NO reduction reaction (NORR) toward NH3 is considered as a novel and attractive approach. However, exploring suitable catalysts for NO‐to‐NH3 conversion is still a formidable task due to the lack of a feasible method. Herein, utilizing systematic first‐principles calculations, a rational strategy for screening efficient single‐atom catalysts (SACs) for NO‐to‐NH3 conversion is reported. This strategy runs the gamut of stability, NO adsorbability, NORR activity, and NH3 selectivity. Taking transition metal atom embedded in C2N (TM‐C2N) as an example, its validity is demonstrated and Zr‐C2N is selected as a stable NO‐adsorbable NORR catalyst with high NH3 selectivity. Therefore, this work has established a theoretical landscape for screening SACs toward NO‐to‐NH3 conversion, which will contribute to the application of SACs for NORR and other electrochemical reactions. Electrochemical NO reduction reaction (NORR) to directly produce NH3 is an advantageous approach for both NO removal and NH3 synthesis. By means of first‐principles calculations, a feasible strategy for identifying efficient single‐atom catalysts toward NO‐to‐NH3 conversion is proposed, which will motivate the designing and finding of more efficient NORR catalysts.