Hydroxylation of TiO2-B: Insights from density functional calculations

Andrea Vittadini, Maurizio Casarin, Annabella Selloni

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

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 languageEnglish (US)
Pages (from-to)5871-5877
Number of pages7
JournalJournal of Materials Chemistry
Volume20
Issue number28
DOIs
StatePublished - Jul 28 2010

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Hydroxylation
Density functional theory
Adsorption
Hydroxyl Radical
Water
Polymorphism
Surface waters
Titanium dioxide
Desorption
Ions
Cooling
Heating

All Science Journal Classification (ASJC) codes

  • Materials Chemistry
  • Chemistry(all)

Cite this

Vittadini, Andrea ; Casarin, Maurizio ; Selloni, Annabella. / Hydroxylation of TiO2-B : Insights from density functional calculations. In: Journal of Materials Chemistry. 2010 ; Vol. 20, No. 28. pp. 5871-5877.
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Hydroxylation of TiO2-B : Insights from density functional calculations. / Vittadini, Andrea; Casarin, Maurizio; Selloni, Annabella.

In: Journal of Materials Chemistry, Vol. 20, No. 28, 28.07.2010, p. 5871-5877.

Research output: Contribution to journalArticle

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