Transition Metal Single‐Atom Catalysts for the Electrocatalytic Nitrate Reduction: Mechanism, Synthesis, Characterization, Application, and Prospects

Abstract Excessive accumulation of nitrate in the environment will affect human health. To combat nitrate pollution, chemical, biological, and physical technologies have been developed recently. The researcher favors electrocatalytic reduction nitrate reaction (NO 3 RR) because of the low post‐treatment cost and simple treatment conditions. Single‐atom catalysts (SACs) offer great activity, exceptional selectivity, and enhanced stability in the field of NO 3 RR because of their high atomic usage and distinctive structural characteristics. Recently, efficient transition metal‐based SACs (TM‐SACs) have emerged as promising candidates for NO 3 RR. However, the real active sites of TM‐SACs applied to NO 3 RR and the key factors controlling catalytic performance in the reaction process remain ambiguous. Further understanding of the catalytic mechanism of TM‐SACs applied to NO 3 RR is of practical significance for exploring the design of stable and efficient SACs. In this review, from experimental and theoretical studies, the reaction mechanism, rate‐determining steps, and essential variables affecting activity and selectivity are examined. The performance of SACs in terms of NO 3 RR, characterization, and synthesis is then discussed. In order to promote and comprehend NO 3 RR on TM‐SACs, the design of TM‐SACs is finally highlighted, together with the current problems, their remedies, and the way forward.