1. JCCT
  2. All Volumes and Issues
  3. Volume 15, Number 1, 2021
  4. Theoretical Studies of DENOx SCR over Cu-, Fe- and Mn-FAU Catalysts

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

JCCT.
2021;
Volume 15, Number 1
: pp. 16 - 25
https://doi.org/10.23939/chcht15.01.016
Authors:
  1. Izabela Kurzydym
  2. Izabela Czekaj
1
Faculty of Chemical Engineering and Technology, Cracow University of Technology
2
Faculty of Chemical Engineering and Technology, Cracow University of Technology

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.

zeolites
FAU
deNOx
vibrational structure
SCR
cluster model
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