Institute of Catalysis and Petrochemistry, CSIC, Madrid, Spain

THEORETICAL MODELING OF PHYSICAL AND CHEMICAL PROPERTIES OF REDUCIBLE OXIDE SURFACES

WG1 membersMaria Veronica Ganduglia-Pirovano, David López-Durán, , Gustavo E. Murgida

homepagewww.icp.csic.es

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.

Surface free energy change for different subsurface vacancy concentrations at the CeO2(111) surface. The dashed lines show the (22) arrangement of subsurface vacancies in agreement with AFM experiments [S. Torbrügge et al. Phys. Rev. Lett. 99, 056101 (2007).]

Surface free energy change for different subsurface vacancy concentrations at the CeO2(111) surface. The dashed lines show the (2X2) arrangement of subsurface vacancies in agreement with AFM experiments [S. Torbrügge et al. Phys. Rev. Lett. 99, 056101 (2007).]