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Theoretical Studies of DENOx SCR over Cu-, Fe- and Mn-FAU Catalysts

Izabela Kurzydym1, Izabela Czekaj1
Affiliation: 
1 Faculty of Chemical Engineering and Technology, Cracow University of Technology, 24, Warszawska St., 31-5 155 Kraków, Poland izabela.czekaj@pk.edu.pl
DOI: 
https://doi.org/10.23939/chcht15.01.016
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Keywords:

Abstract: 
Ab initio calculations based on the density functional theory were used. A cluster model of the faujasite zeolite structure (Al2Si22O66H36) with metal particles adsorbed above the aluminium centres was used. The NO and NH3 adsorption processes, individual and co-adsorption, have been studied over metal nanoparticles bound into zeolite clusters. Several configurations, electronic structure (charges, bond orders) and vibration frequencies have been analyzed to determine feasible pathways for the deNOx reaction. The M2O dimers (M = Cu, Mn or Fe) were considered in relation to the previous studies of iron complexes.
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