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Elucidating the synergistic effect of Fe on CeO2 is challenging in CO-related reactions but attractive owing to the improvement in the oxygen storage/release capacity of ceria with the addition of Fe. Here, using CeO2(111)-supported Fe model catalysts, CO adsorption, activation, and oxidation on catalyst surfaces was carefully investigated using synchrotron radiation photoemission spectroscopy (SRPES), temperature-programmed desorption (TPD), and infrared reflection absorption spectroscopy (IRRAS). The precursor π-bonding state for CO dissociative adsorption has been identified through unusually low CO vibration frequencies and a low dissociation temperature on Fe/CeO2(111) surfaces. CO is oxidized by dissociated atomic O followed by the Langmuir–Hinshelwood mechanism, whereas the lattice oxygen of CeO2 exhibits low activity. The CO2 yield displays a volcanic curve as a function of Fe coverage. On the 0.6 ML Fe/CeO2 surface, weakly bound atomic O on Fe2+ results in the best catalytic activity. While on high Fe coverage surfaces, the CO2 yield is limited due to the capture of atomic O by Fe0. Our results provide comprehensive insights into the adsorption, activation, and oxidation of CO on Fe/CeO2 and identify the reaction mechanism, and the active site, which provides deeper insights into CO-related reaction mechanisms over CeO2-supported Fe catalysts.
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