MODELLING OF OXIDE MATERIALS FOR ENERGY AND ENVIRONMENT
WG1 members: Gianfranco Pacchioni, Cristiana Di Valentin, Livia Giordano, Sergio Tosoni, Tiffany Chen, Diego Fittipaldi
The understanding of the structure-properties relationship in oxide materials and their surfaces is at the center of the research interests of the group. Various electronic structure methods (from embedded cluster to periodic band structure approaches) are employed to study the electronic structure of inorganic and ceramic materials. The two main research lines are dealing (1) with semiconducting oxides for catalysis and photocatalysis and (2) oxide ultrathin films and supported metal clusters. The group has strong expertise in the study of atomic and molecular chemisorption, point defects, impurities in solids, active sites or functional groups on surfaces, light-matter interactions, and in the interpretation of various spectroscopies, IR and Raman, X-ray absorption and photoemission, EPR and NMR, optical transitions, STM etc.