Electrocatalytic reduction of nitrates (NO 3 RR) selectively generating ammonia (NH 3 ) opens up a new idea for treating nitrates in wastewater, which not only reduces nitrates but also obtains the valuable product ammonia. By first-principles calculations, we explore the activity and selectivity for NO 3 RR to NH 3 of TM/g-C 3 N 4 single-atom catalysts. Six TM/g-C 3 N 4 catalysts (TM = Ti, Os, Ru, Cr, Mn, and Pt) are selected by a four-step screening method. Ru/g-C 3 N 4 is the most promising of these six TM/g-C 3 N 4 catalysts because of its lowest energy barrier and extraordinary selectivity. The origin of the NO 3 RR activity of Ru/g-C 3 N 4 is explained from the viewpoint of NO 3 − adsorption. In addition, the hydrogen evolution reaction has also been implied to be uncompetitive for the poor adsorption on H atoms. This work provides a screening mechanism for finding new catalysts for NO 3 RR to NH 3 , promotes the development of NO 3 RR, and provides a stimulating impetus for further experimental exploration.
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