Chemistry of and on TiO2-anatase surfaces by DFT calculations: A partial review

Andrea Vittadini, Maurizio Casarin, Annabella Selloni

Research output: Contribution to journalArticlepeer-review

211 Scopus citations


We review recent theoretical studies of the surfaces and interfaces of the anatase polymorph of TiO2. We discuss aspects of the surface structure, stability, and reactivity, as well as the growth and stability of anatase-supported oxide nanostructures of catalytic interest. Finally, we report on recent investigations of two-dimensional titania systems which appear to be closely related to anatase and which may have an important role during the growth of anatase nanoparticles.

Original languageEnglish (US)
Pages (from-to)663-671
Number of pages9
JournalTheoretical Chemistry Accounts
Issue number5-6
StatePublished - May 1 2007

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


  • Adsorption
  • Anatase
  • Density functional calculations
  • Nanolayers
  • Surfaces
  • Titanium dioxide


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