Computational studies of catechol and water interactions with titanium oxide nanoparticles

  • Redfern P
  • Zapol P
  • Curtiss L
 et al. 
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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 (

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  • P.C. Redfern

  • P. Zapol

  • L.A. Curtiss

  • T. Rajh

  • M.C. Thurnauer

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