Hydroxylation of TiO2-B: Insights from density functional calculations

Andrea Vittadini, Maurizio Casarin, Annabella Selloni

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18 Scopus citations


Density functional calculations are carried out to investigate the interaction of water with the low-index stoichiometric surfaces of the TiO 2-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.

Original languageAmerican English
Pages (from-to)5871-5877
Number of pages7
JournalJournal of Materials Chemistry
Issue number28
StatePublished - Jul 28 2010

ASJC Scopus subject areas

  • General Chemistry
  • Materials Chemistry


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