DENSITY FUNCTIONAL MODELING OF STRUCTURE AND REACTIVITY OF CERIA-BASED SYSTEMS
WG3 members: Georgi N. Vayssilov, Petko St. Petkov, Hristiyan A. Aleksandrov, Iskra Koleva
The group works on computational modeling of different systems based on CeO2 – stoichiometric or reduced ceria, transition metal clusters or mononuclear species on ceria, surface carbonates, hydrogen carbonates, formates, hydroxyl groups, etc. Ceria is modeled as CeO2 surface or ceria nanoparticles. The calculations are performed with density functional method and provide information about the structure and relative stability of different species, their spectral features and reactivity, distribution of the electron density, etc. This information is used for clarification of the experimental results and assignment of specific features in experimental spectra.