Atomically Dispersed Zr-N Moieties Modulate Fe Coordination for Robust Oxygen Reduction Electrocatalysis.

ABSTRACT: Iron-nitrogen-carbon (Fe-N-C) materials are promising non-precious metal catalysts for the oxygen reduction reaction (ORR), yet their long-term stability remains a critical challenge due to the dissolution of Fe-based active sites and corrosion of the carbon support. Here, a Fe-Zr dual-atom carbon-based catalyst (Fe,Zr-NC) via a one-step solid-state synthesis method is reported. The introduction of atomically dispersed Zr-N units adjacent to Fe-N₄ centers creates a dual-metal coordination structure that modulates the local electronic environment of Fe and weakens ^*OH adsorption, which is the rate-limiting step in the ORR process. Density functional theory (DFT) calculations reveal that the Fe-Zr synergy positions the catalyst near the apex of the ORR activity volcano.

SUBMITTER: Qiu S 

PROVIDER: S-EPMC12713020 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature