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Grants

TOPIC: Synthesis and Reactivity of Catalytic Materials.
TOPIC: Interactions and Mobility of Molecules in Microporous Systems.
TOPIC: Sol – Gel Microstructured Materials.

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

2004-2008

No. 1ET400400413, Academy of Sciences of the Czech Republic

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.

    Department: Department of Structure and Dynamics in Catalysis
    Phone: (+420) 26605 3646
    Fax: (+420) 286582307
    E-mail: zdenek.sobalikatjh-inst.cas.cz
    Room: 325

    prof. Ing. ČEJKA Jiří, DrSc.

    Department: Department of Synthesis and Catalysis
    Phone: (+420) 26605 3795
    Fax: (+420) 286582307
    E-mail: jiri.cejkaatjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~cejka/
    Room: 324

    Ing. JANDA Pavel, CSc.

    Department: Department of Electrochemical Materials
    Phone: (+420) 26605 3966, 2012
    Fax: (+420) 286582307
    E-mail: pavel.jandaatjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~janda
    Room: 502, 05

    doc. Ing. KRTIL Petr, CSc.

    Department: Department of Low-dimensional Systems
    Phone: (+420) 26605 3826
    Fax: (+420) 286582307
    E-mail: petr.krtilatjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~sse/index.php?7
    Room: 423

    prof. RNDr. SAMEC Zdeněk, DrSc.

    Department: Department of Biophysical Chemistry
    Phone: (+420) 26605 2017
    Fax: (+420) 286582307
    E-mail: zdenek.samecatjh-inst.cas.cz
    Room: 409

    RNDr. SKLENÁK Štěpán, Ph. D.

    Department: Department of Theoretical Chemistry
    Phone: (+420) 26605 3607
    Fax: (+420) 286582307
    E-mail: stepan.sklenakatjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~sklenak/
    Room: 121

    Ing. ZÁLIŠ Stanislav, CSc.

    Department: Department of Biophysical Chemistry
    Phone: (+420) 26605 3268
    Fax: (+420) 286582307
    E-mail: stanislav.zalisatjh-inst.cas.cz
    Room: 534


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