AVS 46th International Symposium
    Surface Science Division Wednesday Sessions
       Session SS-WeP

Paper SS-WeP9
A Comparative Study for Small Molecule Adsorption onto Stoichiometric and Defective TiO@sub 2@ and SrTiO@sub 3@ Surfaces

Wednesday, October 27, 1999, 5:30 pm, Room 4C

Session: Poster Session
Presenter: K.F. Ferris, Pacific Northwest National Laboratories
Authors: K.F. Ferris, Pacific Northwest National Laboratories
L. Wang, Pacific Northwest National Laboratories
Correspondent: Click to Email
Interactions of water and HCOOH with stoichiometric and defective TiO@sub 2@(100), TiO@sub 2@(110), and SrTiO@sub 3@(100) surfaces have been studied using electronic structure calculations. This paper presents a comparative study for the relationship between adsorbate interactions and reactivity focusing on the role of surface structure. Preliminary results for formate interaction with SrTiO@sub 3@(100) indicate strong adsorption consistent with experimental results, but in a distinctly different geometric arrangement due to absence of bridging oxygens present for the TiO@sub 2@ surfaces. This absence directly affects the water adsorption and dissociation behavior for SrTiO@sub 3@. Structural differences again modulate the reactivity of defect sites. Further results will be discussed in terms of potential reaction mechanisms and correlations with ongoing experimental studies.