Water (H2O) is ubiquitous in the environment and inevitably participates in many surface reactions, including CO oxidation. Acquiring a fundamental understanding of the roles of H2O molecules in CO oxidation poses a challenging but pivotal task in real-life catalysis. Herein, benefiting from state-of-the-art mass-spectrometric experiments and quantum chemical calculations, we identified that the dissociation of a H2O molecule on each of the cerium oxide cluster anions (CeO2)nO– (n = 1–4) at room temperature can create a new atomic oxygen radical (O•–) that then oxidizes a CO molecule. The size-dependent reactivity of H2O-mediated CO oxidation on (CeO2)nO– clusters was rationalized by the orbital compositions (O2p) and energies of the lowest unoccupied molecular orbitals of active O•– radicals modified by H2O dissociation. Our findings not only provide new insights into H2O-mediated CO oxidation but also demonstrate the importance of H2O in modulating the reactivity of the O•– radicals.
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Chen et al. (2024) studied this question.
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