Quantum chemistry investigation of inorganic crystalline micro- and mesoporous catalytic systems
Grant Agency
Grant Agency of the Academy of Sciences of the Czech Republic
Topics
Development and Application of Quantum Chemical Methods
Year from
2008
Year to
2012
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.
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., DSc.
E-mail
stepan.sklenak
jh-inst.cas.cz
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121
Department
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