1 Ocak 2009 Dergi makalesi Açık Erişim

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

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  "@context": "https://schema.org/", 
  "@id": 43517, 
  "@type": "ScholarlyArticle", 
  "creator": [
    {
      "@type": "Person", 
      "affiliation": "Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey", 
      "name": "Davran-Candan, Tugba"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey", 
      "name": "Aksoylu, A. Erhan"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey", 
      "name": "Yildirim, Ramazan"
    }
  ], 
  "datePublished": "2009-01-01", 
  "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.", 
  "headline": "Reaction pathway analysis for CO oxidation over anionic gold hexamers using DFT", 
  "identifier": 43517, 
  "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", 
  "license": "http://www.opendefinition.org/licenses/cc-by", 
  "name": "Reaction pathway analysis for CO oxidation over anionic gold hexamers using DFT", 
  "url": "https://aperta.ulakbim.gov.tr/record/43517"
}