Development of program environment for mathematic simulations and predictions in catalysis and electrocatalysis.

Grant Agency
Academy of Sciences of the Czech Republic
Topics
Synthesis and Reactivity of Catalytic Materials.
Interactions and Mobility of Molecules in Microporous Systems.
Sol – Gel Microstructured Materials.
Year from
2004
Year to
2008
Abstract:
Procedures for mathematic simulation and prediction of reactivity of nano-structures of metals and oxides in solid matrices for (electro)catalytic processes will be developed. The base for the design and evaluation of the models will comprise spectroscopic, diffraction and microscopy data characterizing the reactivity on the atomic/molecular level. Combination of the theoretical approach and the experiment will provide sophistical models relevant to catalytic processes. Quantum chemical methods based on the correlated ab initio or DFT levels will describe the active sites, while the rigidity and effects of the environment will be included using of molecular mechanics and dynamics. The aim of the project is to provide general approaches - softwares for modeling of nano-structured catalysts, and procedures for development of catalyst structures for important processes of transformation of NOx to nitrogen, selective oxidation of hydrocarbons and electrocatalytic proceses in fuel cells.

Key words: mathematic simulation; quantum chemical calculation; nano-structure; metals; metal oxides; reactivity; catalysis; electrocatalysis.

doc. Ing. Sobalík Zdeněk CSc.

E-mail
zdenek.sobalikatjh-inst.cas.cz
Room
325
Extension
+420 26605 3646

Ing. Janda Pavel CSc.

E-mail
pavel.jandaatjh-inst.cas.cz
Room
502, 05
Extension
+420 26605 3966, 2012

Ing. PD. Krtil Petr CSc.

E-mail
petr.krtilatjh-inst.cas.cz
Room
423
Extension
+420 26605 3826

prof. RNDr. Samec Zdeněk DrSc.

E-mail
zdenek.samecatjh-inst.cas.cz
Room
409
Extension
+420 26605 2017

RNDr. Sklenák Štěpán Ph.D.

E-mail
stepan.sklenakatjh-inst.cas.cz
Room
121
Extension
+420 26605 3607

Ing. Záliš Stanislav CSc.

E-mail
stanislav.zalisatjh-inst.cas.cz
Room
534
Extension
+420 26605 3268