ABSTRACT Achieving both high activity and metal loading of atomically dispersed metal sites in M─N─C catalysts remain a formidable challenge. Herein, we employ the macrocyclic supramolecule cucurbit7uril (CB7) as a nanocage precursor and ferrocene (Fc) as a metal source, respectively. Through spontaneous host–guest self‐assembly, an angstrom‐level space‐confined precursor (Fc@CB7) was constructed, providing a well‐defined molecular scaffold for oxygen electrocatalysts. The resulting Fc@CB7 complex exhibits a cage‐with‐lid geometry, endowing it with the structural characteristics of a metal monatomic precursor. Upon coating the Fc@CB7 complex with ternary eutectic salts (NaCl, KCl, ZnCl 2 , named TESs) and subjecting it to pyrolysis, we obtained a novel oxygen electrocatalyst, denoted Fe AC ─Fe SA /N─CBC 0.7 , featuring coexisting Fe atomic clusters and Fe single atoms. The deliberately designed Fe AC ─Fe SA /N─CBC 0.7 catalyst delivers a remarkable half‐wave potential ( E 1/2 ) of 0.915 V and outstanding Zn–air battery (ZAB) performance. Density functional theory (DFT) calculations identify the presence of Fe 7 clusters that modulate the local electronic configuration of Fe─N 4 sites and weaken *OH adsorption, thereby accelerating the oxygen reduction reaction (ORR) kinetics. This work not only paves a way between supramolecular chemistry and electrochemistry but also provides fundamental insights into the structure–activity relationship of Fe AC ─Fe SA /N─CBC 0.7 for ORR.
Wu et al. (Fri,) studied this question.
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