1 Ocak 2009 Dergi makalesi Açık Erişim

Davran-Candan, Tugba; Aksoylu, A. Erhan; Yildirim, Ramazan

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  <dc:creator>Davran-Candan, Tugba</dc:creator>
  <dc:creator>Aksoylu, A. Erhan</dc:creator>
  <dc:creator>Yildirim, Ramazan</dc:creator>
  <dc:date>2009-01-01</dc:date>
  <dc:description>The reaction pathways for CO oxidation over anionic gold hexamer(Au-6(-)) as a model catalyst were studied using unrestricted density functional theory (UDFT). The reaction mechanisms for two possible initial structures, in which either CO or O-2 was adsorbed on the apex site while the other was on the nearest lateral site, were analyzed. The reaction proceeds through a typical Langmuir-Hinshelwood mechanism taking place in two steps for both initial structures. First, CO reacts with the molecular O-2 leading to the first CO2 molecule and Au-O complex through the formation of a four-centered intermediate structure (CO-OO). This is followed by the elimination of the remaining O on the cluster by another CO. It was found that the energy barriers for the formation of the intermediate and its decomposition into CO2 and Au-O complex were much lower when O-2 was bonded to the apex site. The second step, on the other hand, was found to be identical for both initial structures. (C) 2009 Elsevier B.V. All rights reserved.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/43517</dc:identifier>
  <dc:identifier>oai:zenodo.org:43517</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights>
  <dc:source>JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 306(1-2) 118-122</dc:source>
  <dc:title>Reaction pathway analysis for CO oxidation over anionic gold hexamers using DFT</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
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