The study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling

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.