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.
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.sobalik
jh-inst.cas.cz
![at](https://webarchiv.lib.cas.cz:443/wayback/20240802194131im_/https://www.jh-inst.cas.cz/modules/contrib/spamspan/image.gif)
Room
325
Extension
+420 26605 3646
Publications
Ing. Janda Pavel CSc.
E-mail
pavel.janda
jh-inst.cas.cz
![at](https://webarchiv.lib.cas.cz:443/wayback/20240802194131im_/https://www.jh-inst.cas.cz/modules/contrib/spamspan/image.gif)
Room
502, 05
Department
Extension
+420 26605 3966, 2012
Publications
prof. Ing. Krtil Petr CSc.
E-mail
petr.krtil
jh-inst.cas.cz
![at](https://webarchiv.lib.cas.cz:443/wayback/20240802194131im_/https://www.jh-inst.cas.cz/modules/contrib/spamspan/image.gif)
Room
423
Extension
+420 26605 3826
Publications
prof. RNDr. Samec Zdeněk DrSc.
E-mail
zdenek.samec
jh-inst.cas.cz
![at](https://webarchiv.lib.cas.cz:443/wayback/20240802194131im_/https://www.jh-inst.cas.cz/modules/contrib/spamspan/image.gif)
Room
409
Department
Extension
+420 26605 2017
Publications
RNDr. Sklenák Štěpán Ph.D., DSc.
E-mail
stepan.sklenak
jh-inst.cas.cz
![at](https://webarchiv.lib.cas.cz:443/wayback/20240802194131im_/https://www.jh-inst.cas.cz/modules/contrib/spamspan/image.gif)
Room
121
Department
Extension
+420 26605 3607
Publications
Ing. Záliš Stanislav CSc.
E-mail
stanislav.zalis
jh-inst.cas.cz
![at](https://webarchiv.lib.cas.cz:443/wayback/20240802194131im_/https://www.jh-inst.cas.cz/modules/contrib/spamspan/image.gif)
Room
534
Department
Extension
+420 26605 3268
Publications