Correlation between bonding geometry and band gap states at organic-inorganic interfaces: Catechol on rutile TiO 2(110)

Shao Chun Li, Jian Guo Wang, Peter Jacobson, X. Q. Gong, Annabella Selloni, Ulrike Diebold

Research output: Contribution to journalArticle

138 Scopus citations

Abstract

Adsorbate-induced band gap states in semiconductors are of particular interest due to the potential of increased light absorption and photoreactivity. A combined theoretical and experimental (STM, photoemission) study of the molecular-scale factors involved in the formation of gap states in TiO2 is presented. Using the organic catechol on rutile TiO2(110) as a model system, it is found that the bonding geometry strongly affects the molecular electronic structure. At saturation catechol forms an ordered 4 × 1 overlayer. This structure is attributed to catechol adsorbed on rows of surface Ti atoms with the molecular plane tilted from the surface normal in an alternating fashion. In the computed lowest-energy structure, one of the two terminal OH groups at each catechol dissociates and the O binds to a surface Ti atom in a monodentate configuration, whereas the other OH group forms an H-bond to the next catechol neighbor. Through proton exchange with the surface, this structure can easily transform into one where both OH groups dissociate and the catechol is bound to two surface Ti in a bidentate configuration. Only bidendate catechol introduces states in the band gap of TiO 2.

Original languageEnglish (US)
Pages (from-to)980-984
Number of pages5
JournalJournal of the American Chemical Society
Volume131
Issue number3
DOIs
StatePublished - Jan 28 2009

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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