Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 58: Oxide and Insulator Surfaces II

O 58.3: Vortrag

Mittwoch, 2. April 2014, 16:30–16:45, PHY C 213

Adsorption of water on rutile (110) – Ground and excited states — •Jan Mitschker and Thorsten Klüner — Theoretical Chemistry, Carl von Ossietzky Universität Oldenburg, PO Box 2503, 26111 Oldenburg

The interaction of water with TiO₂ is of great importance for a variety of technical applications like self-cleaning surfaces. Water splitting on these surfaces may become a new route to hydrogen used as a fuel in the future. Despite this promising ability of TiO₂, a fundamental understanding of the interaction of water with rutile, especially after an electronic excitation with light is still missing.

Here, we present results for the water/TiO₂ system. We use the embedded cluster approach in order to calculate potential energy surfaces for this system. The rutile surface is modelled by a Ti₉O₁8Mg₇¹⁴⁺ cluster embedded in about 4500 point charges to account for the long-ranging Coulomb interaction. This model has been used for the CO photodesorption successfully. [1] The potential energy surfaces are calculated on a post Hartree-Fock level of theory. This important for dissociation and excitation energies. We intend to perform a quantum dynamical treatment of the dissociation process within the framework of a stochastic wave-packet model.

In this contribution, we present results for the potential energy surfaces of the electronic ground and a selected excited state.

[1] M. Mehring, T. Klüner, Chem. Phys. Lett. 2011, 513, 212.