Synthese und Partialoxidation von Methanol an wohldefinierten Modellträgerkatalysatoren - Teilprojekt: Theoretische Untersuchungen an wohldefinierten getragenen Edelmetall-Modellkatalysatoren

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The project aims at understanding, at the atomic level, the mechanism of methanol oxidation on model metal catalysts supported on oxide films. It is the quantum chemistry part of a group grant within the priority programme "Heterogeneous Catalysis" in collaboration with three experimental projects (Libuda/Freund and Rupprechter/Freund at Fritz-Haber-Institut, Berlin and Bäumer at Universität Bremen). Advanced density functional cluster models are used to explore structure and energetics of metal nanoparticles and their complexes with various deposits pertinent to methanol decomposition on such species. Having established a new computational strategy based on three-dimensional model nanoclusters, we recently quantified and rationalized structural and adsorption properties of catalysts investigated experimentally by the project partners. In this funding period, we will extend the scope of substrates to bimetallic Pd-Co nanoparticles. Furthermore, we will address reactivity aspects of monometallic nanoparticles, caused by inherent cluster surface properties or deposited irregularities. These theoretical data on reaction and activation energies will be crucial for understanding observations of the experimentally working project partners. Finally, a consistent quantitative theoretical and experimental description of the reactivity of the model catalysts under scrutiny will be developed.