"Ab initio" studium rozhraní Cu-Ce-O

Student: Lucie Szabová
Vedoucí: Prof. RNDr. Vladimír Matolín, DrSc.
Konzultant: Dr. Stefano Fabris, Theory@Elettra Group, CNR-INFM DEMOCRITOS National Simulation Center, Italy
Stav práce: obhájená

Abstrakt:

The structural and electronic properties of Sn-Ce-O mixed oxides as well as their chemical reactivity towards reduction and oxidation reactions will be studied by means of first-principles calculations based on the Density Functional Theory. The Kohn-Sham equations will be solved by using a plane-wave pseudo-potential approach while the geometry of the physical systems will be modeled with the periodic supercell method. In particular, we will consider the bonding of isolated Sn adatoms, nano clusters, and thin-films on model ceria surfaces, as well as the changes in electronic and structural properties due to doping ceria with Sn. In a second stage, we will also study the reactivity towards CO oxidation, aiming at identifying the relevant reaction mechanisms and possible ways of increasing the catalytic activity of ceria by Sn.

Oxygen vacancies on the cerium oxide surface: experiment and theory

Literatura
Principles of the Theory of Solids, J.M.Ziman, Cambridge UP 1972
Solid State Physics, H. Ibach, H. Luth, Springer

Úkoly
1. Seznámení se současným stavem problematiky a experimentálními výsledky studia systémů Cu-Ce-O metodou PES
2. Studium teoretických základů metody DFT
3. Studium struktury rozhraní CeO₂(111)-Cu(111)