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Catalytic activity ...
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Amft, MartinUppsala universitet,Materialteori
(author)
Catalytic activity of small MgO-supported Au clusters towards CO oxidation : A density functional study
- Article/chapterEnglish2010
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LIBRIS-ID:oai:DiVA.org:uu-133240
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-133240URI
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https://doi.org/10.1103/PhysRevB.81.195443DOI
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Language:English
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Summary in:English
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Subject category:art swepub-publicationtype
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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.
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Skorodumova, Natalia V.Uppsala universitet,Materialteori(Swepub:uu)nasko424
(author)
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Uppsala universitetMaterialteori
(creator_code:org_t)
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In:Physical Review B Condensed Matter81:19, s. 195443-0163-18291095-3795
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