Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 72: Oxide and Insulator Surfaces: Adsorption I

O 72.3: Vortrag

Mittwoch, 22. März 2017, 11:00–11:15, WIL C107

Insights into the adsorption of SO2 on the rutile (110) surface from first principles — •Thomas Teusch and Thorsten Klüner — Carl-von-Ossietzky-Universität, Oldenburg, Germany

Titanium dioxide is well known for its photocatalytic activity. One example for an industrial applied reaction is the synthesis of sulfonic acids [1].
In order to simulate this reaction systematically with state-of-the-art calculations, the interaction between SO2 and the rutile surface needs to be investigated in detail.
Therefore, we modelled the rutile (110) surface with respect to the surface energy and investigated preferred adsorption sites of SO2 in the ground and excited state.
In this work we present first results of the adsorbate-rutile interaction within density functional theory (DFT) using the Crystal14 [2] program package.
[1] Parrino, F., Ramakrishnan, A., Kisch, H. Angew. Chem. 2008, 47, 7107 - 7109

[2] Dovesi, R., Saunders, V. R., Roetti, C., Orlando, R., Zicovich-Wilson, C. M., Pascale, F., Civalleri, B., Doll, K., Harrison, N. M., Bush, I. J., D’Arco, Ph., Llunell, M., Causà, M., Noël, Y. Crystal14, University of Torino, 2014

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