About: 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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About: 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 Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
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 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 (en)
skos:prefLabel	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 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 (en)
skos:notation	RIV/61388955:_____/10:00345231!RIV11-GA0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/09/1627), P(IAA400400812), P(IAA400400904), P(IAA400400908), P(KAN100400702), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Sobalík, Zdeněk Sklenák, Štěpán Dědeček, Jiří Nováková, Jana Andrikopoulos, Prokopis C. Boekfa, Bundet Jansang, Bavornpon
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	275759
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00345231
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	N2O decomposition; Fe in ferrierite; Fe in ZSM-5 (en)
http://linked.open.../riv/klicoveSlovo	N2O decomposition Fe in ZSM-5 Fe in ferrierite
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[E0D698F8DFAB]
http://linked.open...i/riv/nazevZdroje	Journal of Catalysis
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	7 (xsd:int)
http://linked.open...cetTvurcuVysledku	10 (xsd:int)
http://linked.open...vavai/riv/projekt	Study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling Quantum chemistry investigation of inorganic crystalline micro- and mesoporous catalytic systems NMR crystallography of extraframework sites in silicon rich zeolites DFT and DFT/MM study of the structure and properties of zeolites. Nanostructured materials for catalytic, electrocatalytic and sorption applications
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	272
http://linked.open...iv/tvurceVysledku	Dědeček, Jiří Nováková, Jana Sobalík, Zdeněk Sklenák, Štěpán Andrikopoulos, Prokopis C. Benco, L. Bucko, T. Hafner, J. Boekfa, Bundet Jansang, Bavornpon
http://linked.open...ain/vavai/riv/wos	000279567900010
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0021-9517
number of pages	13 (xsd:int)
is http://linked.open...avai/riv/vysledek of	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 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 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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