The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics

A. Selloni, A. Vittadini, M. Grätzel

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The (101) surface of the TiO2 anatase polymorph and its interaction with small Brönsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H2O and H2S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers.

Original languageEnglish (US)
Pages (from-to)219-222
Number of pages4
JournalSurface Science
StatePublished - May 15 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

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


  • Chemisorption
  • Density functional calculations
  • Hydrogen iodide
  • Hydrogen sulfide
  • Low index single crystal surfaces
  • Models of surface chemical reactions
  • Titanium oxide
  • Water


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