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Catalytic activity ...
Catalytic activity of small MgO-supported Au clusters towards CO oxidation : A density functional study
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- Amft, Martin (author)
- Uppsala universitet,Materialteori
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- Skorodumova, Natalia V. (author)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2010
- 2010
- English.
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In: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 81:19, s. 195443-
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- In order to explain the experimentally found catalytic characteristics of Au1-4 /MgO (100) we have performed a comprehensive density functional study of these systems and their ability to (co)adsorb CO and O2 molecules. Starting from the carefully determined ground-state structures we have analyzed binding mechanisms, the influence of spin-orbit coupling, and charge redistributions in Au1-4 /MgO+CO (O2). Experimentally Au1,2 /MgO were found to be inactive under a mixed atmosphere. We show that O2 strongly binds to Au1 /MgO that prevents coadsorption. Although a catalytic reaction cycle towards CO oxidation, analogous to the gas phase reaction involving Au 2-, is energetically possible for Au2 /MgO, the cluster will get blocked by a strongly bound CO. On the other hand, the catalytic activity of Au3,4 /MgO could be explained by their ability to coadsorb CO and O2, hence indicating the occurrence of a Langmuir- Hinshelwood-type reaction mechanism for these clusters.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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