Theoretical studies of deNOx SCR over Cu-, Fe- and Mn-FAU catalysts
Authors:
- Izabela Kurzydym,
- Izabela Czekaj
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 coadsorption, 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.
- Record ID
- CUTe3ba9cbc8a804e3c85d6337328d151a9
- Publication categories
- ;
- Author
- Other language title versions
- Teoretičnì doslìdžennâ deNOx SCR na katalìzatorah Cu-, Fe- ta Mn-FAU
- Journal series
- Chemistry and Chemical Technology, ISSN 1996-4196
- Issue year
- 2021
- Vol
- 15
- No
- 1
- Pages
- 16-25
- Other elements of collation
- rys.; Bibliografia (na s.) - 24-25; Bibliografia (liczba pozycji) - 65; Oznaczenie streszczenia - Abstr., Anot.; Numeracja w czasopiśmie - Vol. 15, No. 1
- Keywords in English
- zeolites, FAU, deNOx, vibrational structure, SCR, cluster model
- DOI
- DOI:10.23939/chcht15.01.016 Opening in a new tab
- URL
- http://science2016.lp.edu.ua/chcht/theoretical-studies-denox-scr-over-cu-fe-and-mn-fau-catalysts Opening in a new tab
- Language
- eng (en) English
- Score (nominal)
- 40
- Publication indicators
- = 3
- Additional fields
- Indeksowana w: Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTe3ba9cbc8a804e3c85d6337328d151a9/
- URN
urn:pkr-prod:CUTe3ba9cbc8a804e3c85d6337328d151a9
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.