Quantum Chemical Investigation of Catalytic Cycles on Transition Metal Oxides

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.

Scientific staff

Name Phone E-Mail
Marius Frank +49 234 32 26846 E-Mail
Arjeta Rushiti +49 234 32 22125 E-Mail