Projektleiter: Prof. Dr. Ch. Hättig
Quantenchemische Charakterisierung von Adsorbaten und Fehlstellen auf oxidischen Oberflächen
Species occurring in
the course of heterogeneously catalyzed reactions investigated in the collaborative
research center will be characterized in this project using quantum chemical
calculations with a most extensive focus on their energetic stability and
spectroscopic features (calculating respective vibrational spectra). Employed methods shall include embedded
cluster calculations with density functional theory and wave function based
ab initio
methods like the Møller-Plesset perturbation theory.
Besides the methanol synthesis on ZnO and Cu/ZnO, a focus shall be the oxidation of alcohols on TiO2
catalysis.