Active role of oxide support during CO oxidation at Au/MgO.
作者： L. M. Molina , B. Hammer
DOI: 10.1103/PHYSREVLETT.90.206102
关键词:
摘要: The oxidation of CO at MgO supported gold aggregates is studied by means density functional theory calculations. In addition to serving as a structural promoter holding the particles, supporting oxide also takes an active role in bonding and activation adsorbates bound gold. stabilizes peroxolike reaction intermediate, O 2 , causes steric repulsion CO. most reactive site Au/MgO appears where shelters thereby creating cavity several low-coordinated Au atoms Mg + cations from substrate can interact simultaneously with adsorbate.
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