Surface and interstitial Ti diffusion at the rutile TiO2(110) surface

P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville, R. A. Bennett

Research output: Contribution to journalArticle

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Abstract

Diffusion of Ti through the TiO2(110) rutile surface plays a key role in the growth and reactivity of TiO2. To understand the fundamental aspects of this important process, we present an analysis of the diffusion of Ti ad-species at the stoichiometric TiO2(110) surface using complementary computational methodologies of density functional theory corrected for on-site Coulomb interactions (DFT + U) and a charge equilibration (QEq) atomistic potential to identify minimum energy pathways. We find that diffusion of Ti from the surface to subsurface (and vice versa) follows an interstitialcy exchange mechanism, involving exchange of surface Ti with the 6-fold coordinated Ti below the bridging oxygen rows. Diffusion in the subsurface between layers also follows an interstitialcy mechanism. The diffusion of Ti is discussed in light of continued attempts to understand the re-oxidation of non-stoichiometric TiO2(110) surfaces.

Original languageEnglish
Pages (from-to)9763-9771
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number33
DOIs
Publication statusPublished - 2010

Fingerprint

rutile
interstitials
Coulomb interactions
Discrete Fourier transforms
Density functional theory
reactivity
titanium dioxide
methodology
Oxygen
density functional theory
Oxidation
oxidation
oxygen
interactions
energy

Keywords

  • scanning-tunneling-microscopy
  • augmented wave method
  • oxide
  • simulation
  • dynamics
  • science

Cite this

Mulheran, P. A., Nolan, M., Browne, C. S., Basham, M., Sanville, E., & Bennett, R. A. (2010). Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. Physical Chemistry Chemical Physics, 12(33), 9763-9771. https://doi.org/10.1039/c002698k
Mulheran, P. A. ; Nolan, M. ; Browne, C. S. ; Basham, M. ; Sanville, E. ; Bennett, R. A. / Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. In: Physical Chemistry Chemical Physics. 2010 ; Vol. 12, No. 33. pp. 9763-9771.
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Mulheran, PA, Nolan, M, Browne, CS, Basham, M, Sanville, E & Bennett, RA 2010, 'Surface and interstitial Ti diffusion at the rutile TiO2(110) surface', Physical Chemistry Chemical Physics, vol. 12, no. 33, pp. 9763-9771. https://doi.org/10.1039/c002698k

Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. / Mulheran, P. A.; Nolan, M.; Browne, C. S.; Basham, M.; Sanville, E.; Bennett, R. A.

In: Physical Chemistry Chemical Physics, Vol. 12, No. 33, 2010, p. 9763-9771.

Research output: Contribution to journalArticle

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AU - Bennett, R. A.

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