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O: Fachverband Oberflächenphysik

O 5: Adsorption on semiconductors, oxides and insulators I

O 5.8: Vortrag

Montag, 26. März 2012, 12:15–12:30, MA 042

Ab initio calculations on the adsorption of water on rutile (110) — •Jan Mitschker and Thorsten Klüner — Theoretical Chemistry, Carl von Ossietzky Universität Oldenburg, PO Box 2503, 26111 Oldenburg

Despite its apparent simplicity, the adsorption and photoreaction of water on surfaces is still a very challenging task. However, a fundamental understanding of the interaction is of great importance for a systematic surface modification. Furthermore, many substrates reveal interesting photochemical properties. As an example system, H₂O on titanium dioxide has attracted a great deal of attention, especially, because of its ability to split water under light irradiation. Though many theoretical and experimental studies have been performed, there is no satisfying agreement on how the process actually takes place. We address this problem by combining highly accurate ab initio potential energy surfaces (obtained on MP2 and CASPT2 level) with an explicit quantum dynamical treatment of the reaction in all relevant degrees of freedom. Such a procedure is indispensable to account for the quantum mechanical character of reactions involving hydrogen. The rutile(110) surface is modeled by a TiO₂ cluster embedded in a finite point charge field. The dynamics after an electronic excitation is simulated within the jumping wave packet model. In our talk, we present first results for the adsorption on the rutile(110) surface.