Mixed dissociated/molecular monolayer of water on the TiO2(0 1 1)-(2 × 1) surface

T. J. Beck, Andreas Klust, Matthias Batzill, Ulrike Diebold, Cristiana Di Valentin, Antonio Tilocca, Annabella Selloni

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A combined theoretical and experimental approach is used to study water on the TiO2(0 1 1)-(2 × 1) surface. Based on simple proximity arguments dissociative adsorption is expected. Density functional theory and photoemission spectroscopy show that, at low temperatures, a mixed molecular/dissociated water monolayer is stabilized by a H-bonding network. Scanning tunneling microscopy and molecular dynamics simulations provide evidence of a dissociated layer with a preferential non-uniform arrangement of the adsorbates at room temperature.

Original languageEnglish (US)
Pages (from-to)L267-L272
JournalSurface Science
Issue number1-3
StatePublished - Oct 20 2005

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


  • Adsorption
  • Density functional calculations
  • Molecular dynamics
  • Photoelectron spectroscopy
  • Scanning tunneling microscopy
  • Titanium dioxide
  • Water


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