Dresden 2009 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 10: Oxides and insulators II
O 10.7: Vortrag
Montag, 23. März 2009, 16:30–16:45, SCH A01
Adsorption of CO on TiO2(110): A first principles study — •Matthias Mehring and Thorsten Klüner — Theoretical Chemistry, Carl von Ossietzky University of Oldenburg, 26111 Oldenburg, Germany
Titania plays an important role in materials science. It serves as heterogenous catalyst, photocatalyst, or corrosion protective coating [1].The wide field of photochemistry, and photodesorption, sparked the interest of theoretical and experimental research. Photodesorption can be described as a prototype of a huge group of non-adiabatic surface reactions [2] like simple rotational and vibrational excitations of small molecules or photodiffusion. These reactions could be a basis for photon driven molecular switches or molecular rotors [2].
The present study provides an insight into adsorption process of CO from a rutile surface, which is modeled by a finite cluster approach embedded in a field of point charges. The smallest cluster model which describes the system with sufficient accuracy is a Ti9O18 cluster [3], in our case we use a cluster model of the type Ti15O30. The adsorption of CO on the relaxed rutile surface serves as first step to study the desorption mechanism. Therefore it is necessary to compute potential energy surfaces of the electronic ground state and excited states involved in the desorption process.
In this work, we present first results on CO interacting with TiO2(110). The calculated potential energy surfaces will pave the way for a detailed microscopic unterstanding of surface photochemistry of this important adsorbate-substrate system.