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

Mulheran, P. A. and Nolan, M. and Browne, C. S. and Basham, M. and Sanville, E. and Bennett, R. A. (2010) Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. Physical Chemistry Chemical Physics, 12 (33). pp. 9763-9771. ISSN 1463-9076

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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.

    Item type: Article
    ID code: 34262
    Keywords: scanning-tunneling-microscopy, augmented wave method, oxide, simulation, dynamics, science, Physical and theoretical chemistry, Physics and Astronomy(all), Physical and Theoretical Chemistry
    Subjects: Science > Chemistry > Physical and theoretical chemistry
    Department: Faculty of Engineering > Chemical and Process Engineering
    Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 12 Oct 2011 16:32
    Last modified: 27 Mar 2014 21:00
    URI: http://strathprints.strath.ac.uk/id/eprint/34262

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