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

Abstract Combining NO removal and NH 3 synthesis, electrochemical NO reduction reaction (NORR) toward NH 3 is considered as a novel and attractive approach. However, exploring suitable catalysts for NO‐to‐NH 3 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‐NH 3 conversion is reported. This strategy runs the gamut of stability, NO adsorbability, NORR activity, and NH 3 selectivity. Taking transition metal atom embedded in C 2 N (TM‐C 2 N) as an example, its validity is demonstrated and Zr‐C 2 N is selected as a stable NO‐adsorbable NORR catalyst with high NH 3 selectivity. Therefore, this work has established a theoretical landscape for screening SACs toward NO‐to‐NH 3 conversion, which will contribute to the application of SACs for NORR and other electrochemical reactions.