1 Ocak 2009 Dergi makalesi Açık Erişim

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

Citation Style Language JSON

{
  "DOI": "10.1016/j.molcata.2009.02.034", 
  "abstract": "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.", 
  "author": [
    {
      "family": "Davran-Candan", 
      "given": " Tugba"
    }, 
    {
      "family": "Aksoylu", 
      "given": " A. Erhan"
    }, 
    {
      "family": "Yildirim", 
      "given": " Ramazan"
    }
  ], 
  "container_title": "JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL", 
  "id": "43517", 
  "issue": "1-2", 
  "issued": {
    "date-parts": [
      [
        2009, 
        1, 
        1
      ]
    ]
  }, 
  "page": "118-122", 
  "title": "Reaction pathway analysis for CO oxidation over anionic gold hexamers using DFT", 
  "type": "article-journal", 
  "volume": "306"
}