"Ab initio" studium oxidace CO na smesnych oxidech Sn-Ce-O
| Thesis title in Czech: | "Ab initio" studium oxidace CO na smesnych oxidech Sn-Ce-O |
|---|---|
| Thesis title in English: | First principles study of CO oxidation on Sn-Ce-O mixed oxides |
| Academic year of topic announcement: | 2007/2008 |
| Type of assignment: | diploma thesis |
| Thesis language: | |
| Department: | Department of Surface and Plasma Science (32-KFPP) |
| Supervisor: | prof. RNDr. Vladimír Matolín, DrSc. |
| Author: | |
| Advisors: | Dr. Stefano Fabris |
| Guidelines |
| 1. Seznámení se současným stavem problematiky a experimentálními výsledky studia systémů Sn-Ce-O metodou PES
2. Studium teoretických základů metody DFT 3. Studium struktury rozhraní CeO2(111)-Cu(111) 4. Studium struktury směsných oxidů Sn-CeO2 |
| References |
| Principles of the Theory of Solids, J.M.Ziman, Cambridge UP 1972
Solid State Physics, H. Ibach, H. Luth, Springer |
| Preliminary scope of work in English |
| 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. |