Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase

Antonio Tilocca, Annabella Selloni

Research output: Contribution to journalArticle

119 Scopus citations

Abstract

The dissociation pathway of a water molecule adsorbed close to a low-coordinated defect site on the TiO2 anatase (101) surface was elucidated via first principles molecular-dymamics simulations. It was found that the dissociation does not follow a direct pathway.

Original languageEnglish (US)
Pages (from-to)7445-7450
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number14
DOIs
StatePublished - Oct 8 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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