THEORETICAL MODELING OF PHYSICAL AND CHEMICAL PROPERTIES OF REDUCIBLE OXIDE SURFACES
WG1 members: Maria Veronica Ganduglia-Pirovano, David López-Durán, , Gustavo E. Murgida
The activity aims at the fundamental understanding of the bulk and surface geometric and electronic structure of reducible oxides as well as their defects and chemical properties at the atomic scale. Such an understanding is achieved by theoretical modeling and calculations based on DFT in close collaboration with experimental work. Theoretical models are created and investigated. The gained microscopic understanding is used in combination with statistical thermodynamic for predicting the surface structure and composition in realistic environments. Theory and simulation are used to elucidate the structure and functioning of model catalysts. Transition structures of proposed reaction paths are located using the NEB algorithm. The fundamental understanding of reaction mechanisms, coupled to the detailed analysis of the configuration and properties of the active sites, is expected to guide us in designing the next generation catalysts. The systems studied include CeO2 surfaces as well as CeO2 supported metal and oxide nanoparticles.