Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 66: Oxide Surfaces II
O 66.3: Vortrag
Donnerstag, 14. März 2013, 11:00–11:15, H42
Photodesorption in the CO/TiO2-system — •Hendrik Spieker and Thorsten Klüner — Theoretical Chemistry, Carl von Ossietzky Universität, PO Box 2503, 26111 Oldenburg
Due to its high photocatalytic activity, titanium dioxide is of application-oriented interest.
Unfortunately, the fundamental mechanisms of surface chemistry are completely unknown. The
adsorbate-substrate-system CO/TiO2(110) has recently been studied as a model system concerning a
fundamental understanding of adsorption and desorption phenomena. [ 1 ]
Making use of an embedded cluster approach, two- and three-dimensional potential energy surfaces
(PES) for the ground state and relevant excited states of the CO molecule are calculated on a post
Hartree-Fock level of theory. These PES serve as potentials for quantum dynamical stochastic wave
packet studies, yielding quantum state resolved final state product distributions. Furthermore, the
desorption mechanism for the CO molecule interacting with a TiO2(110)-surface in consequence of a
vertical excitation will be elucidated in detail. Concerning these results, the correction of the basis set
superposition error within the quantum chemical calculations is found to be essential.
[ 1 ] M. Mehring, T. Klüner, Chem. Phys. Lett. 513, 212-217 (2011).