Periodic density functional theory studies of vanadia-titania catalysts: Structure and stability of the oxidized monolayer (Articolo in rivista)

Type
Label
  • Periodic density functional theory studies of vanadia-titania catalysts: Structure and stability of the oxidized monolayer (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp037869z (literal)
Alternative label
  • Vittadini A., Selloni A. (2004)
    Periodic density functional theory studies of vanadia-titania catalysts: Structure and stability of the oxidized monolayer
    in The journal of physical chemistry. B
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Vittadini A., Selloni A. (literal)
Pagina inizio
  • 7337 (literal)
Pagina fine
  • 7343 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 108 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 22 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [Vittadini, Andrea] CNR-ISTM, I-35131 Padua, Italy; [Selloni, Annabella] Princeton Univ, Dept Chem, Princeton, NJ 08540 USA (literal)
Titolo
  • Periodic density functional theory studies of vanadia-titania catalysts: Structure and stability of the oxidized monolayer (literal)
Abstract
  • We present first-principles calculations of vanadia-titania catalysts at V-coverages up to one monolayer. Realistic slab models are built where vanadate species (VOx) are grafted onto hydroxyls existing at the (001) surfaces exposed by the TiO2-anatase support. The structure and stability of several microscopic models of oxidized VOx (sub)monolayers have been computed. We find that tetrahedrally coordinated monovanadate units are stable for low V-coverages, but are readily converted to divanadate units for higher coverages. The structure of these units is closely related to that of a recently proposed model of the (1 x 4) reconstruction of the dehydroxylated (001) anatase surface, where arrays of surface bridging oxygens are replaced by tetrahedral structures. High V-coverages (>0.5 ML) can be obtained if the substrate acquires the structure of a bulk-terminated TiO2(001) surface. In this case, a stable polymeric structure can be formed, which is structurally related to a (100)-oriented vanadia layer. At the same time, the coordination around the V atoms changes from four to five, in agreement with experiment. Thick vanadia layers are found to be unstable with respect to decomposition into separate supported-monolayer and bulk vanadia phases. (literal)
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