First principles study of methanol oxidation on CeO2

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


The structural and electronic properties of cerium oxide as well as their chemical reactivity towards 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 methanol admolecules on model ceria surfaces as well as the changes in electronic and structural properties due to interaction of the methanol decomposition products with CeO2. In a second stage, we will also study the reactivity towards methanol oxidation, aiming at identifying the relevant reaction mechanisms and possible ways of increasing the catalytic activity of ceria by creation nonstoichiomteric surfaces containing oxygen vacancies.

Doporučená literatura:
1. NANOCATALYSIS, Ed.: U. Heinz, U. Landman, Springer 2008.
2. NANOTECHNOLOGY IN CATALYSIS, Ed.: B. Zhou, S. Han, R. Rija, G.A. Somorjai, Springer 2007.
3. PHYSICS AND CHEMISTRY OF INTERFACES, H-J Butt, K. Graf, M. Kappl, Willey 2006.
4. SURFACE SCIENCE – Foundation of Catalysis and Nanoscience, K.W. Kolasinski, Willey 2002.

Předpokládané znalosti:
Dokončené VŠ studium fyziky se zaměřením na fyziku kondenzované fáze.