Group leader: C. Tealdi
This research area combines computational and experimental techniques in order to investigate the physico-chemical properties of functional oxides, with particular reference to materials used in the field of energy storage and conversion.
The main goal is to understand and predict various properties (e.g. structural, defects and transport) by identifing correlations useful to improve the performance of inorganic materials that find application as electrodes or solid electrolytes in rechargeable batteries (Li, Na, Zn), solid oxide fuel cells (SOFC-SOEC), thermoelectric generators.
With regard to materials preparation, solid state synthesis, sol-gel and hydro/solvo-thermal synthesis are used. Structural characterization techniques (X-ray diffraction, neutron diffraction) are the basis for understanding the structure-property correlations that are investigated with conductivity and impedance spectroscopy measurements and interpreted/predicted on the basis of computational modelling.
The computational activity focuses mainly on the application of energy minimization and molecular dynamics techniques to identify the role of defects and structural distortions in the optimization of functional materials properties.