OXYGEN DEFECTS, PROPERTIES, AND THE SURFACE CHEMISTRY OF OXIDES
WG2 members: Joachim Sauer, Thomas Kropp, Christopher Penschke, Joachim Paier
Quantum chemical studies are accomplished to understand surface reactions on an atomistic level. For instance, we study the selective oxidation of methanol to formaldehyde at the surfaces of reducible oxides. We are particularly interested in understanding the support effect in vanadia catalysts supported on ceria. A topic central to our research is adsorption of late transition metal atoms and clusters (e.g. Au) on reduced ceria surfaces. Understanding charge transfer processes between ad-species and metal oxide surfaces is of paramount importance to our work. This involves careful assessment of the computational methods employed (DFT, DFT+U).