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Efficient electrocatalytic CO2-to-CO conversion enabled by Fe-Mo dual-site synergy and electronic modulation
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DOI：10.1016/j.mseb.2026.119399.png)
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Abstract
En 中文
The development of efficient dual-atom electrocatalysts to enhance the performance of the carbon dioxide reduction reaction (CO2RR) is of great significance. Herein, we report the successful synthesis of an Fe-Mo-NC dual-atom catalyst using a ZIF-8 templating strategy for the electrochemical conversion of CO2 to CO. The catalyst exhibited excellent CO2RR activity and selectivity over a wide potential range, with an onset over-potential as low as 360 mV. A Faradaic efficiency of 97.1% toward CO was obtained at-0.68 V (vs. RHE). Moreover, it maintained a FECO above 85% even under high current density conditions (200 mA & sdot;cm-2) in membrane electrode assembly testing, demonstrating strong potential for industrial application. Theoretical calculations based on density functional theory show that the Fe-Mo dual-atom ensemble promotes an upward displacement of the d-band center due to interatomic electronic coupling, consequently tailoring the adsorption behavior of reaction intermediates. Such an effect not only decreases the energy barrier of the rate-determining step but also mitigates hydrogen evolution, synergistically improving the catalyst's intrinsic performance in CO2RR.
Keywords:
CO 2 reduction reaction
Electrocatalysis
Fe-Mo diatomic catalysts
Synergistic effect
CO product
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