Surface structure and reactivity of anatase TiO2 crystals with dominant {001} facets

Sencer Selçuk, Annabella Selloni

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86 Scopus citations


Hydrofluoric acid (HF)-assisted hydrothermal/solvothermal methods are widely used to synthesize anatase TiO2 single crystals with a high percentage of {001} facets, which are generally considered to be highly reactive. We have used Density Functional Theory calculations and first principles molecular dynamics simulations to investigate the structure of these facets, which is not yet well understood. Our results suggest that (001) surfaces exhibit the bulk-terminated structure when in contact with concentrated HF solutions. However, (1 × 4)-reconstructed surfaces, as observed in UHV, become always more stable at the typical temperatures, 400-600 C, used to clean the as-prepared crystals in experiments. Since the (1 × 4)-reconstructed surfaces are only weakly reactive, our results predict that synthetic anatase crystals with dominant {001} facets should not exhibit enhanced photocatalytic activity, consistent with recent experimental observations.

Original languageEnglish (US)
Pages (from-to)6358-6362
Number of pages5
JournalJournal of Physical Chemistry C
Issue number12
StatePublished - Mar 28 2013

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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