Interaction of water with the fluorine-covered anatase TiO2 (001) surface

Chenghua Sun, Annabella Selloni, Aijun Du, Sean C. Smith

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO2) has been studied within the framework of density functional theory (DFT). Our results show that water dissociation is unfavorable due to repulsive interactions between surface fluorine and oxygen. We also found that the reaction of hydrofluoric acid with a surface hydroxyl group to form a surface Ti-F bond is exothermic, while the removal of fluorine from the surface needs additional energy of about half an eV. Therefore, water molecules are predicted to remain intact at the interface with the F-terminated anatase (001).

Original languageEnglish (US)
Pages (from-to)17092-17096
Number of pages5
JournalJournal of Physical Chemistry C
Issue number34
StatePublished - Sep 1 2011

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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