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

Mulheran, P. A., Nolan, M., Browne, C. S., Basham, M., Sanville, E. and Bennett, R. A. ORCID: https://orcid.org/0000-0001-6266-3510 (2010) Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. Physical Chemistry Chemical Physics, 12 (33). pp. 9763-9771. ISSN 1463-9076 doi: 10.1039/C002698K

Abstract/Summary

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 adspecies 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 intersticialcy 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
URI	https://reading-clone.eprints-hosting.org/id/eprint/5776
Identification Number/DOI	10.1039/C002698K
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	Royal Society of Chemistry
Download/View statistics	View download statistics for this item