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O: Fachverband Oberflächenphysik
O 60: Poster Session IV (Solid/liquid interfaces; Semiconductors; Oxides and insulators; Graphene; Plasmonics and nanooptics; Electronic Structure; Surface chemical reactions; Heterogeneous catalysis)
O 60.24: Poster
Mittwoch, 16. März 2011, 17:30–21:00, P4
Ab initio calculations on the adsorption energy of NO on TiO2(110) — •Marie Arndt and Thorsten Klüner — Theoretische Chemie, Carl von Ossietzky Universität Oldenburg, PO Box 2503, 26111 Oldenburg
Catalytic surface reactions are an essential section in the technical industries. Especially photocatalytic reactions on metaloxide surfaces became more and more important since the last decade. The focus of theoretical and experimental analysis lies on the adsorption- and desorption-processes going on onto the substrate surface. In this context, the semiconductor titaniumdioxide has proved as an outstanding photocatalyst. In this study we use ab initio calculations to characterize the adsorption of NO on a rutile(110) surface. We use an embedded cluster model of type Ti9O18Mg714+ to describe the electronical ground state of this open-shell system. Using the Molcas quantum chemistry package, the aim lies in finding the global minimum of the adsorption energy. Within our model we are able to regard six degrees of freedom, the desorption coordinate z, the polar angle θ, the azimuth angle φ, the two lateral coordinates x and y and the inner NO distance r. On RMP2-level an BSSE corrected adsorption energy of -0.57 eV at a distance from NO to rutile of 3.0 Å was found. The result affords first insight to the NO-TiO2-system and this study serves as a basis for further studies concerning excited states involved in the desorption processes within this interesting adsorbate-substrate complex.