“…For the C, N co-coordinated Fe SACs, PR-Fe-SACs often exhibit lower U L , indicative of their higher NORR catalytic activity relative to PD-Fe-SACs, while this activity trend cannot be observed for the O, N co-coordinated Fe SACs. Notably, PR-FeN 4 manifests the highest NORR activity among the various coordinated Fe SACs, with a U L of −0.26 V. Among PD-Fe-SACs, PD-FeN 3 O stands out as the most active, with a U L of −0.33 V. The calculated U L of PR-FeN 4 and PD-FeN 3 O are lower than or comparable with those of previously predicted catalysts, such as Cr@TEB (−0.28 V), 66 Sc@SnOSe (−0.58 V), 67 and Cu@g-C 3 N 4 (−0.37 V). 61 Such exceptional catalytic activity positions them as promising candidates for NORR applications.…”