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O: Fachverband Oberflächenphysik

O 72: Oxide and Insulator Surfaces: Adsorption I

O 72.3: Talk

Wednesday, March 22, 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