1 Ocak 2010 Dergi makalesi Açık Erişim

Kizilkaya, Ali Can; Senkan, Selim; Onal, Isik

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/24241</identifier>
  <creators>
    <creator>
      <creatorName>Kizilkaya, Ali Can</creatorName>
      <givenName>Ali Can</givenName>
      <familyName>Kizilkaya</familyName>
      <affiliation>Middle E Tech Univ, Dept Chem Engn, TR-06531 Ankara, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Senkan, Selim</creatorName>
      <givenName>Selim</givenName>
      <familyName>Senkan</familyName>
      <affiliation>Univ Calif Los Angeles, Dept Chem Engn, Los Angeles, CA 90095 USA</affiliation>
    </creator>
    <creator>
      <creatorName>Onal, Isik</creatorName>
      <givenName>Isik</givenName>
      <familyName>Onal</familyName>
      <affiliation>Middle E Tech Univ, Dept Chem Engn, TR-06531 Ankara, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Investigation Of Ruthenium-Copper Bimetallic Catalysts For Direct Epoxidation Of Propylene: A Dft Study</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2010</publicationYear>
  <dates>
    <date dateType="Issued">2010-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/24241</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.molcata.2010.07.008</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>
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  <descriptions>
    <description descriptionType="Abstract">Propylene epoxidation reactions are carried out on Ru-Cu(1 1 1) and Cu(1 1 1) surfaces with periodic density functional theory (DFT) calculations. Ru-Cu(1 1 1) surface is modeled as Cu(1 1 1) monolayer totally covering the Ru(0 0 0 1) surface underneath, in accordance with the literature. It is shown that the Ru-Cu(1 1 1) surface is ineffective for propylene oxide formation since it has a lower energy barrier (0.48 eV) for the stripping of the allylic hydrogen of propylene and a higher energy barrier (0.92 eV) towards oxametallacycle formation compared to Cu(1 1 1) surface which has a barrier of 0.83 eV for hydrogen stripping and 0.75 eV for oxametallacycle formation. The reason behind this ineffectiveness is shown to be the higher basicity of the atomic oxygen adsorbed on Ru-Cu(111) compared to Cu(1 11), evaluated by the adsorption of sulfur dioxide onto the systems. The results are consistent both with recent publications about propylene epoxidation and previous studies performed about the structure of Ru-Cu catalysts. (C) 2010 Elsevier B.V. All rights reserved.</description>
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