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

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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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)
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)
skos:notation	RIV/61388955:_____/08:00315410!RIV10-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	2010
http://linked.open...aciTvurceVysledku	Sobalík, Zdeněk Sklenák, Štěpán Tvarůžková, Zdenka Gao, Fei Li, Chengbin Boekfa, Bundet Jansang, Bavornpon
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
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	383636
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	[568642341915]
http://linked.open...v/mistoKonaniAkce	Paris
http://linked.open...i/riv/mistoVydani	Oxford
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...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...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2008-09-01 (xsd:date)
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

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