1 Ocak 2009 Dergi makalesi Açık Erişim

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

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        "affiliation": "Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey", 
        "name": "Davran-Candan, Tugba"
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      {
        "affiliation": "Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey", 
        "name": "Aksoylu, A. Erhan"
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      {
        "affiliation": "Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey", 
        "name": "Yildirim, Ramazan"
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    "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.", 
    "doi": "10.1016/j.molcata.2009.02.034", 
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    "journal": {
      "issue": "1-2", 
      "pages": "118-122", 
      "title": "JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL", 
      "volume": "306"
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    "title": "Reaction pathway analysis for CO oxidation over anionic gold hexamers using DFT"
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