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N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study
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SYSNO ASEP 0345231 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study Author(s) Sklenák, Štěpán (UFCH-W) RID, ORCID, SAI
Andrikopoulos, Prokopis C. (UFCH-W) RID, ORCID
Boekfa, Bundet (UFCH-W)
Jansang, Bavornpon (UFCH-W)
Nováková, Jana (UFCH-W) RID
Benco, L. (AT)
Bucko, T. (AT)
Hafner, J. (AT)
Dědeček, Jiří (UFCH-W) RID, ORCID
Sobalík, Zdeněk (UFCH-W) RIDSource Title Journal of Catalysis. - : Elsevier - ISSN 0021-9517
Roč. 272, č. 2 (2010), s. 262-274Number of pages 13 s. Language eng - English Country US - United States Keywords N2O decomposition ; Fe in ferrierite ; Fe in ZSM-5 Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400400812 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400400908 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400400904 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GA203/09/1627 GA ČR - Czech Science Foundation (CSF) KAN100400702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000279567900010 DOI 10.1016/j.jcat.2010.04.008 Annotation The N2O decomposition over Fe-ferrierite, Fe-beta, and Fe-ZSM-5 has been recently studied [K.Jisa, J. Novakova, M.Schwarze, A. Vondrova, S. Sklenak, Z. Sobalik, J. Catal. 262(2009)27] and a superior activity of Fe-ferrierite with respect to Fe-beta and Fe-ZSM-5 has been shown. In this study, we investigated (1) plausible active sites for the N2O decomposition over Fe-ferrierite and (2) the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5 and Fe-beta employing a combined theoretical (periodic DFT) and experimental (UV–vis–NIR spectroscopy, IR spectroscopy, 29Si MAS NMR spectroscopy and catalytic batch experiments) approach. We evidenced that two Fe(II) cations accommodated in two adjacent six-membered rings in the eight-membered ring channel (β sites) of Fe-ferrierite (the calculated Fe–Fe distance is 7.4 Å) form the active site responsible for the superior activity of this catalyst in the N2O decomposition in the absence of NO. Similar structures can be formed in Fe-beta. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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