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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F08%3A00315410%21RIV09-AV0-61388955
rdf:type
n8:Vysledek skos:Concept
dcterms: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. 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.
dcterms:title
N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study Rozklad N2O na ferrierite s obsahem železa. Kombinované studium metodou periodické DFT a statickým in-situ FTIR N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study
skos:prefLabel
N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study Rozklad N2O na ferrierite s obsahem železa. Kombinované studium metodou periodické DFT a statickým in-situ FTIR N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study
skos:notation
RIV/61388955:_____/08:00315410!RIV09-AV0-61388955
n4:aktivita
n7:Z n7:P
n4:aktivity
P(GA203/06/1449), Z(AV0Z40400503)
n4:dodaniDat
n12:2009
n4:domaciTvurceVysledku
Boekfa, Bundet Li, Chengbin n10:7850093 n10:3023338 n10:5630134 Gao, Fei Jansang, Bavornpon
n4:druhVysledku
n13:C
n4:duvernostUdaju
n5:S
n4:entitaPredkladatele
n20:predkladatel
n4:idSjednocenehoVysledku
383637
n4:idVysledku
RIV/61388955:_____/08:00315410
n4:jazykVysledku
n14:eng
n4:klicovaSlova
periodic DFT; Fe-zeolite; VASP; ferrierite
n4:klicoveSlovo
n6:ferrierite n6:VASP n6:Fe-zeolite n6:periodic%20DFT
n4:kontrolniKodProRIV
[526F2D152296]
n4:mistoVydani
Oxford
n4:nazevEdiceCisloSvazku
Studies in surface science and catalysis, Vol. 174
n4:nazevZdroje
Zeolites and Related Materials: Trends, Targets and Challenges
n4:obor
n19:CF
n4:pocetDomacichTvurcuVysledku
7
n4:pocetStranKnihy
754
n4:pocetTvurcuVysledku
10
n4:projekt
n15:GA203%2F06%2F1449
n4:rokUplatneniVysledku
n12:2008
n4:tvurceVysledku
Gao, Fei Li, Chengbin Sklenák, Štěpán Hafner, J. Boekfa, Bundet Bucko, T. Tvarůžková, Zdenka Benco, L. Sobalík, Zdeněk Jansang, Bavornpon
n4:zamer
n17:AV0Z40400503
s:numberOfPages
4
n18:hasPublisher
Elsevier
n16:isbn
978-0-444-53297-8