The study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling
Grant Agency
Grant Agency of the Czech Republic
Topics
Development and Application of Quantum Chemical Methods
Year from
2009
Year to
2011
Abstract:
The goal of this project is to develop employing molecular modeling
supported by FTIR experiments reliable descriptions of transition metal
cation centers including the dynamics of the rearrangements of the active
sites upon binding transition metals in nanoporous alumosilicate
catalysts and use the obtained knowledge of the active sites in studies of
catalytic reactions of selected important catalytic processes with a
significant impact on sustainable development. The reaction mechanism of
an environmentally important process - the N2O decomposition over
Fe-ferrierite as well as the formation of Fe-activated oxygen centers in
Fe-ferrierite having a potential to be employed in the production of
liquid fuels will be computationally investigated. FTIR spectroscopy will serve
to experimentally test the predictions obtained from calculations.
The goal of this project is to develop employing molecular modeling
supported by FTIR experiments reliable descriptions of transition metal
cation centers including the dynamics of the rearrangements of the active
sites upon binding transition metals in nanoporous alumosilicate
catalysts and use the obtained knowledge of the active sites in studies of
catalytic reactions of selected important catalytic processes with a
significant impact on sustainable development. The reaction mechanism of
an environmentally important process - the N2O decomposition over
Fe-ferrierite as well as the formation of Fe-activated oxygen centers in
Fe-ferrierite having a potential to be employed in the production of
liquid fuels will be computationally investigated. FTIR spectroscopy will serve
to experimentally test the predictions obtained from calculations.
RNDr. SKLENÁK Štěpán Ph.D.
Room
121
Department
Extension
3607
E-mail
stepan.sklenak
jh-inst.cas.cz
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