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Updated: Sep 9, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Rational Coordination Engineering of Fe-Co Dual-Atom Catalysts for Enhanced Oxygen Reduction Reaction via Synergistic
Huan Wang1,2, Mingyuan Yu3, Huilong Dong2
1State Key Laboratory of Bioinspired Interfacial Materials Science, Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou 215123, China.
None:
The development of efficient dual-atom catalysts (DACs) requires an atomic-level understanding on the microscopic coordination environment that is hard to characterize experimentally. Herein we rationally design DACs with diverse Fe-Co/N3O3 configurations, among which the NNFeOOCoNO-coordinated configuration is identified to exhibit superior stability and oxygen reduction reaction (ORR) catalytic activity based on first-principles calculations. Mechanistic analysis reveals that the ORR is triggered by side-on adsorption of O2 on the Co site, enabled by strong hybridization between Co 3dxz/yz orbitals and O2 π* antibonding states. The high-spin Fe2+ acts as an electron reservoir by transferring charge to Co and lowering its d-band center. The Fe-Co synergy suppresses excessive *OH binding (ΔG4 = +0.107 eV in Fe-free Co@NO3) and positions the system to the ORR volcano apex. In summary, synergistic catalysis could be unlocked by rational coordination environmental design combined with spin-state-modulated charge redistribution.
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