Localized electronic states from surface hydroxyls and polarons in TiO 2(110)

N. Aaron Deskins, Roger Rousseau, Michel Dupuis

Research output: Contribution to journalArticle

127 Citations (Scopus)

Abstract

Hydroxyls on a TiO2surface and photoinduced e -polarons give rise to excess charges, the electronic structure of which is critical to the fundamental understanding of their role in the reactivity of surface absorbates and ther photochemical processes. In this paper, we report on a DFT+U characterization of the electronic structure f one excess electron in bare and singly hydroxylated rutile (110) surfaces. The excess electron has the lectronic structure of a small polaron with its spin density and associated lattice distortion localized around single site. Calculations indicate that the most stable Ti trapping site in both bare and hydroxylated surfaces esides in the first subsurface layer under the Ti 5crow. However, trapping energy differences between several i sites are within 0.2eV, indicating that the Boltzmann population of these sites is significant at room emperature and that the excess electron will appear as fractionally occupying several sites. On the basis of arlier calculations, the activation barrier for electron hopping from site to site is small (

Original languageEnglish
Pages (from-to)14583-14586
Number of pages4
JournalJournal of Physical Chemistry C
Volume113
Issue number33
DOIs
Publication statusPublished - Aug 20 2009

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Polarons
Electronic states
polarons
Hydroxyl Radical
Electrons
electronics
Electronic structure
electrons
trapping
electronic structure
Gene Conversion
Discrete Fourier transforms
rutile
rooms
reactivity
Chemical activation
activation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Localized electronic states from surface hydroxyls and polarons in TiO 2(110). / Deskins, N. Aaron; Rousseau, Roger; Dupuis, Michel.

In: Journal of Physical Chemistry C, Vol. 113, No. 33, 20.08.2009, p. 14583-14586.

Research output: Contribution to journalArticle

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