期刊
PHYSICAL REVIEW LETTERS
卷 90, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.206102
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The oxidation of CO at MgO supported gold aggregates is studied by means of density functional theory calculations. In addition to serving as a structural promoter holding the gold particles, the supporting oxide also takes an active role in the bonding and activation of adsorbates bound to the gold. The oxide stabilizes a peroxolike reaction intermediate, CO.O-2, and causes steric repulsion to CO. The most reactive site at Au/MgO appears where the gold shelters the MgO thereby creating a cavity where several low-coordinated Au atoms and Mg2+ cations from the substrate can interact simultaneously with an adsorbate.
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