<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Czekaj I</dc:creator>
  <dc:creator>Wambach J</dc:creator>
  <dc:creator>Kröcher O</dc:creator>
  <dc:date>2009</dc:date>
  <dc:description xmlns:ns0="xml" ns0:lang="en">We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), gamma-Al(2)O(3), V(2)O(5)-WO(3)-TiO(2) and Ni/Al(2)O(3). Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily demonstrated how such theoretical considerations can be combined with DRIFT and XPS results from experimental studies.</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>https://sonar.ch/global/documents/68817</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms10104310</dc:relation>
  <dc:relation>info:eu-repo/semantics/altIdentifier/pmid/20057947</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:source>International journal of molecular sciences. - 2009</dc:source>
  <dc:subject xmlns:ns1="xml" ns1:lang="en">DFT</dc:subject>
  <dc:subject xmlns:ns2="xml" ns2:lang="en">cluster model</dc:subject>
  <dc:subject xmlns:ns3="xml" ns3:lang="en">in situ DRIFTS</dc:subject>
  <dc:subject xmlns:ns4="xml" ns4:lang="en">in situ XPS</dc:subject>
  <dc:subject xmlns:ns5="xml" ns5:lang="en">metal-support interactions</dc:subject>
  <dc:subject xmlns:ns6="xml" ns6:lang="en">reaction mechanism</dc:subject>
  <dc:subject xmlns:ns7="xml" ns7:lang="en">Catalysis</dc:subject>
  <dc:subject xmlns:ns8="xml" ns8:lang="en">Cyanates</dc:subject>
  <dc:subject xmlns:ns9="xml" ns9:lang="en">Metals</dc:subject>
  <dc:subject xmlns:ns10="xml" ns10:lang="en">Models, Chemical</dc:subject>
  <dc:subject xmlns:ns11="xml" ns11:lang="en">Oxides</dc:subject>
  <dc:subject xmlns:ns12="xml" ns12:lang="en">Surface Properties</dc:subject>
  <dc:subject xmlns:ns13="xml" ns13:lang="en">Thermodynamics</dc:subject>
  <dc:title xmlns:ns14="xml" ns14:lang="en">Modelling catalyst surfaces using DFT cluster calculations.</dc:title>
  <dc:type>http://purl.org/coar/resource_type/c_6501</dc:type>
</oai_dc:dc>