Oxidation state of oxide supported nanometric gold |
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Authors: | J G Wang B Hammer |
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Affiliation: | (1) Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, University of Aarhus, DK 8000 Aarhus C, Denmark |
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Abstract: | We address the structure gap between surface science and catalysis studies of the activity of oxide supported Au clusters.
Reviewing the recent literature we find that surface science investigations often deal with highly reduced systems that have
anionic Au clusters and oxygen vacancies in the support. The catalysis studies on the other hand consistently report on oxidized
samples with traces of cationic Au. Performing density functional theory calculations we show that the effect of oxidation
of oxide supported Au clusters, Au8/MgO, Au7/TiO2 and Au10/TiO2, is a strong increase in the Au/support adhesion energy and a great structural transformation of the clusters. Some of the
Au atoms become positively charged (cationic) in the oxidation process as evidenced indirectly by calculated vibrational stretch
frequency shifts of adsorbed CO. |
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Keywords: | gold nanoparticles oxidation state gold oxide magnesium oxide titanium dioxide O2 dissociation CO adsorption CO oxidation CO stretch frequencies |
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