TOPIC: Development and Application of Quantum Chemical Methods
TOPIC: Synthesis and Reactivity of Catalytic Materials.
Active sites in zeolite catalysts. DFT and multi-spectroscopic analysis
GA15-14007S, Grant Agency of the Czech Republic
Transition metal exchanged forms of zeolites were discovered as exceptional redox catalysts. The properties and structure of catalytically active transition metal species depend on the structure of the zeolite framework, Al concentration (Si/Al ratio), and Al distribution. We will determine the Al distribution in the zeolites mordenite and SSZ-13 and use this knowledge for mordenite together with the already known Al distribution in the zeolite ZSMâ5 to develop plausible models of the catalytically active transition metal species accommodated in the active sites. Periodic DFT methods using experimental data as input and, furthermore, FTIR spectroscopy, Raman spectroscopy, 27Al 3Q, 29Si, 7Li, and 23Na 3Q MAS NMR spectroscopy, and UVâvis spectroscopy will be the tools to proceed in our research. Experimental results will also serve to test predictions obtained from calculations.
Keywords in English
zeolite; DFT; periodic DFT; ZSM-5; mordenite; SSZ-13; MFI; CHA; Al distribution; Al siting; transition metal exchanged zeolite
RNDr. SKLENĂK Ĺ tÄpĂĄn, Ph.D.
Department: Department of Theoretical Chemistry
Phone: (+420) 26605 3607
Fax: (+420) 266053910