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 C₂ N (TM-C₂ N) as an example, its validity is demonstrated and Zr-C₂ N 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.