Dergi makalesi Açık Erişim
Davran-Candan, Tugba; Aksoylu, A. Erhan; Yildirim, Ramazan
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/43517</identifier> <creators> <creator> <creatorName>Davran-Candan, Tugba</creatorName> <givenName>Tugba</givenName> <familyName>Davran-Candan</familyName> <affiliation>Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey</affiliation> </creator> <creator> <creatorName>Aksoylu, A. Erhan</creatorName> <givenName>A. Erhan</givenName> <familyName>Aksoylu</familyName> <affiliation>Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey</affiliation> </creator> <creator> <creatorName>Yildirim, Ramazan</creatorName> <givenName>Ramazan</givenName> <familyName>Yildirim</familyName> <affiliation>Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey</affiliation> </creator> </creators> <titles> <title>Reaction Pathway Analysis For Co Oxidation Over Anionic Gold Hexamers Using Dft</title> </titles> <publisher>Aperta</publisher> <publicationYear>2009</publicationYear> <dates> <date dateType="Issued">2009-01-01</date> </dates> <resourceType resourceTypeGeneral="Text">Journal article</resourceType> <alternateIdentifiers> <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/43517</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.molcata.2009.02.034</relatedIdentifier> </relatedIdentifiers> <rightsList> <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights> <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights> </rightsList> <descriptions> <description descriptionType="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.</description> </descriptions> </resource>
Görüntülenme | 105 |
İndirme | 12 |
Veri hacmi | 2.4 kB |
Tekil görüntülenme | 98 |
Tekil indirme | 12 |