STRUCTURE AND REACTIVITY OF NANOSCOPIC MATERIALS BASED ON CeO2: COMPUTATIONAL MODELLING
WG3 members: Konstantin Neyman, Sergey Kozlov, Annapaola Migani, Alberto Figueroba, Gábor Kóvacs
Our research within this COST Action deals with modelling of nanostructures based on ceria (CeO2) and its composits with transition metals.
These are materials indispensable for catalysis, advanced energy technology and other applications. The aim is to understand at the atomic level, by carrying out large-scale quantum mechanical computer calculations, how the structure and composition of a material are related with its chemical function in a given process. It is often impossible to obtain such data experimentally, but their absence drastically hinders creation of materials with desired properties.