Hydroxylation of TiO2-B: insights from density functional calculations (Articolo in rivista)

Type
Label
  • Hydroxylation of TiO2-B: insights from density functional calculations (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c0jm00422g (literal)
Alternative label
  • Vittadini, A.; Casarin, M.; Selloni, A. (2010)
    Hydroxylation of TiO2-B: insights from density functional calculations
    in Journal of materials chemistry (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Vittadini, A.; Casarin, M.; Selloni, A. (literal)
Pagina inizio
  • 5871 (literal)
Pagina fine
  • 5877 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 20 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 28 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [Vittadini, Andrea] ISTM CNR, I-35131 Padua, Italy. [Casarin, Maurizio] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy. [Selloni, Annabella] Princeton Univ, Dept Chem, Princeton, NJ 08540 USA. (literal)
Titolo
  • Hydroxylation of TiO2-B: insights from density functional calculations (literal)
Abstract
  • Density functional calculations are carried out to investigate the interaction of water with the low-index stoichiometric surfaces of the TiO2-B polymorph of titanium dioxide. Dissociative adsorption is predicted for the (100) surface, whereas mixed dissociative/molecular adsorption is favored on both the (010) and (110) surfaces. On the (001) surface, water is able to stabilize the type-II termination, which is metastable in a dry environment, by converting the oxo ions into hydroxyls. At high temperature, water desorption is likely to convert the hydroxylated type-II surface to a type-I termination, whereas the reverse type-I -> type-II transition is not allowed when re-adsorption occurs. This could explain the experimental observation that surface hydroxyls on TiO2-B surfaces are not fully regenerated upon successive heating and cooling cycles. (literal)
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