About: N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Rozklad N2O na zeolitech typu ferrierite bylo studováno teoreticky s použitím periodické DFT metody a experimentálně s použitím statické in-situ FTIR techniky. Výpočty poskytly reakční energie a bariery pro proces N2O rozkladu. Použili jsme pro to tří definovaných kationtových poloh (alfa, beta-1 a beta-2), které umožnily studovat vliv uspořádání Fe- aktivního centra na průběh rozkladu. Zaměřili jsme se na dvojí roli NO v rozkladu N2O a dále na závislost rozkladu N2O na koncentraci NO a současně i na povaze katalyzátoru. (cs) The decomposition of N2O on the iron exchanged ferrierite zeolite was studied computationally employing a periodic DFT approach and experimentally using a static and in-situ FTIR method. The calculations yielded the reaction energies and barriers for the entire courde of the N2O decomposition. We used three distinctive cationic sites (Alpha, Beta-1 and Beta-2) to study the effects of the local arrangements of the Fe active site on the course of the decomposition. We focused on the dual role of NO in the N2O decomposition and furthermore on the dependence of the N2O decomposition on the NO concentration as well as on the nature of the iron-zeolite. The decomposition of N2O on the iron exchanged ferrierite zeolite was studied computationally employing a periodic DFT approach and experimentally using a static and in-situ FTIR method. The calculations yielded the reaction energies and barriers for the entire courde of the N2O decomposition. We used three distinctive cationic sites (Alpha, Beta-1 and Beta-2) to study the effects of the local arrangements of the Fe active site on the course of the decomposition. We focused on the dual role of NO in the N2O decomposition and furthermore on the dependence of the N2O decomposition on the NO concentration as well as on the nature of the iron-zeolite. (en)
Title	N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study (en) Rozklad N2O na ferrierite s obsahem železa. Kombinované studium metodou periodické DFT a statickým in-situ FTIR (cs)
skos:prefLabel	N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study (en) Rozklad N2O na ferrierite s obsahem železa. Kombinované studium metodou periodické DFT a statickým in-situ FTIR (cs)
skos:notation	RIV/61388955:_____/08:00315410!RIV09-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/1449), Z(AV0Z40400503)
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Sobalík, Zdeněk Sklenák, Štěpán Tvarůžková, Zdenka Gao, Fei Li, Chengbin Boekfa, Bundet Jansang, Bavornpon
http://linked.open.../riv/druhVysledku	C - Kapitola v knize
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	383637
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/08:00315410
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	periodic DFT; Fe-zeolite; VASP; ferrierite (en)
http://linked.open.../riv/klicoveSlovo	ferrierite periodic DFT Fe-zeolite VASP
http://linked.open...ontrolniKodProRIV	[526F2D152296]
http://linked.open...i/riv/mistoVydani	Oxford
http://linked.open...vEdiceCisloSvazku	Studies in surface science and catalysis, Vol. 174
http://linked.open...i/riv/nazevZdroje	Zeolites and Related Materials: Trends, Targets and Challenges
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	7 (xsd:int)
http://linked.open...v/pocetStranKnihy	754 (xsd:int)
http://linked.open...cetTvurcuVysledku	10 (xsd:int)
http://linked.open...vavai/riv/projekt	Quantum chemistry modeling of structure, properties and catalytic activity of zeolites employing embedding approaches
http://linked.open...UplatneniVysledku	2008
http://linked.open...iv/tvurceVysledku	Gao, Fei Li, Chengbin Sobalík, Zdeněk Sklenák, Štěpán Tvarůžková, Zdenka Benco, L. Bucko, T. Hafner, J. Boekfa, Bundet Jansang, Bavornpon
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
number of pages	4 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Elsevier
https://schema.org/isbn	978-0-444-53297-8
is http://linked.open...avai/riv/vysledek of	N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study

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