Prof. Dr. Christof Hättig

Project A5 performs quantum chemical electronic and molecular structure calculations to provide additional insights into reaction mechanisms. Density functional theory in combination with modern toolboxes for searching and optimizing reaction pathways and transition states will facilitate the development of an atomistic model starting with CoFe₂O₄ and related spinel surfaces using an embedded cluster ansatz and the thermal oxidation of alcohols with O₂ in the gas phase and with O₂ and H₂O₂ in the liquid phase. The aim is to deduce possible simple chemical descriptors in close collaboration with the experimental projects and supported by the theory projects.