Reactivity of anatase TiO 2 nanoparticles: The role of the minority (001) surface

Xue Qing Gong, Annabella Selloni

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Abstract

Methanol adsorption on clean and hydrated anatase TiO 2(001)-1 × 1 is studied using density functional theory calculations and first principles molecular dynamics simulations. It is found that (i) dissociative adsorption is favored on clean TiO 2(001) at both low and high methanol coverages; (ii) on the partially hydrated surface, methanol dissociation is not affected by the coadsorbed water and can still occur very easily; (iii) the dissociative adsorption energy of methanol is always larger than that of water under similar conditions. This implies that water replacement by methanol is energetically favored, in agreement with recent experimental observations on colloidal anatase nanoparticles.

Original languageEnglish (US)
Pages (from-to)19560-19562
Number of pages3
JournalJournal of Physical Chemistry B
Volume109
Issue number42
DOIs
StatePublished - Oct 27 2005

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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