Influence of subsurface Ti interstitials on the reactivity of anatase (101)

Ulrich Aschauer, Annabella Selloni

Research output: Chapter in Book/Report/Conference proceedingConference contribution

10 Scopus citations


We present density functional theory calculations on the effect of subsurface titanium interstitial defects on the adsorption of O2 and water on the anatase (101) surface. Our calculations show that for O2 the strength of the adsorption is largely determined by the availability of electronic charge at specific adsorption sites above the interstitial, whereas for water the adsorption is mainly influenced by defect induced surface distortions. In particular, we found that the presence of a shallow subsurface interstitial makes O2 adsorption very favorable, especially at surface 5-fold Ti sites above the defect, where the computed adsorption energy is as large as 2.5 eV. Lower lying interstitials have a less pronounced effect, since the excess electrons from the defect localize further down below the surface. For the case of water, instead, the adsorption energy does not depend significantly on the depth of the interstitial.

Original languageEnglish (US)
Title of host publicationPhysical Chemistry of Interfaces and Nanomaterials IX
StatePublished - 2010
EventPhysical Chemistry of Interfaces and Nanomaterials IX - San Diego, CA, United States
Duration: Aug 4 2010Aug 5 2010

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherPhysical Chemistry of Interfaces and Nanomaterials IX
Country/TerritoryUnited States
CitySan Diego, CA

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Applied Mathematics
  • Electrical and Electronic Engineering
  • Computer Science Applications


  • Adsorption
  • Anatase
  • Defects
  • Interstitial
  • Oxygen
  • Subsurface
  • TiO
  • Water


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