Computational studies of catechol and water interactions with titanium oxide nanoparticles

P. C. Redfern, P. Zapol, L. A. Curtiss, T. Rajh, M. C. Thurnauer

Research output: Contribution to journalArticlepeer-review

204 Scopus citations

Abstract

The interaction of catechol and water with titanium oxide nanoparticles was investigated using ab initio molecular orbital theory and density functional theory. Hydrogen-terminated TiO2 clusters were used to model the surface of anatase nanoparticles. The calculations indicate that catechol reacts with a Ti=O defect site on the surface to form a bidentate structure that is favored over dissociative or molecular adsorption on the (101) anatase surface. The dissociative adsorption of catechol at the defect site leads to a much larger red shift in the TiO2 excitation energy than molecular adsorption on the (101) anatase surface on the basis of ZINDO/S calculations. This is consistent with recent experimental results on small (<2 nm) titania nanoparticles. The calculations on water adsorption indicate that it can also add to the Ti=O double bond site. However, molecular adsorption of water on the (101) anatase surface is more favorable.

Original languageEnglish (US)
Pages (from-to)11419-11427
Number of pages9
JournalJournal of Physical Chemistry B
Volume107
Issue number41
DOIs
StatePublished - Oct 16 2003
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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