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Grants

TOPIC: Development and Application of Quantum Chemical Methods

Quantum chemistry investigation of inorganic crystalline micro- and mesoporous catalytic systems

2008-2012

No. IAA400400812, Grant Agency of the Academy of Sciences of the Czech Republic

Abstract:
Specific local structures formed in inorganic molecular micro/mesoporous matrixes as well as in hierarchic micro/mesoporous systems are regarded as promising catalytic centers for many important and attractive catalytic processes. Such sub-nano scaled active centers include systems as follows: metal ion or metal-oxo complexes; specific framework perturbations with Lewis acidic properties; defects and/or perturbations on the surface of newly created mesopores. However, the nature of these structures is unclear due to experimental difficulties. Quantum chemical calculations employing a periodic DFT approach (VASP) or embedding (QM-Pot) approach represent a powerful tool for investigations of these low populated specific structures. Results of spectroscopic and catalytic experiments will be used for realistic modeling. The knowledge obtained will serve as a base for a sophisticated design of a new generation of highly active and selective catalysts tailored for specific reactions.

    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


http://www.rvvi.cz/cep?ss=detail&n=0&h=IAA400400812


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