The first decisive step in all heterogeneous catalytic reactions is the adsorption of the reactants (atoms, molecules, radicals, atom clusters) on the solid surface of the catalyst. By using embedded cluster models and wave function based quantum chemical ab initio methods we investigate adsorption processes at various metal oxide surfaces. We are in particular interested in
- adsorption energies and geometries
- adsorbate-induced modifications of surfaces
- change of the properties of adsorbed molecules upon adsorption
- spectroscopic properties of adsorbed species.
Most of these studies are performed in close cooperation with several experimental groups in the SFB 558 “Metall-Substrat-Wechselwirkungen in der heterogenen Katalyse”. Since the main subject of this SFB is the investigation of the methanol synthesis on Cu/ZnO/Al2O3 catalysts, we are particularly interested in the adsorption of Cu atoms and small organic molecules and radicals on different surface planes of ZnO.
The theoretical treatment of adsorption systems for which Van der Waals interactions play an important role, like CO on MgO(100) or saturated molecules on metal surfaces, is particularly difficult since the widely used DFT methods cannot be used. We have successfully started to apply a wavefunction based incremental scheme for such interactions.
Recent publications in this field:
Nr. 140,141,143,147,149,155,156,165 in Volker Staemmler's list of publications