STRUCTURE AND REACTIVITY OF NANOSCOPIC MATERIALS BASED ON CeO2: COMPUTATIONAL MODELLING
WG3 members: Konstantin Neyman, Sergey Kozlov, Annapaola Migani, Alberto Figueroba, Gábor Kóvacs
homepage: www.icrea.cat/Web/ScientificForm.aspx?key=292
Properties of a Pt/ceria model catalyst as a function of nanostructuring of the oxide support. ΔE are the energy values (negative = exothermic) of the O reverse spillover from ceria to Pt8 models. Figure adapted from S. M. Kozlov, K. M. Neyman, Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring, Top. Catal. 56, 867 (2013).
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.
