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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)
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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)
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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)
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skos:notation
| - RIV/61388955:_____/08:00315410!RIV09-AV0-61388955
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/06/1449), Z(AV0Z40400503)
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/08:00315410
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - periodic DFT; Fe-zeolite; VASP; ferrierite (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/mistoVydani
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http://linked.open...vEdiceCisloSvazku
| - Studies in surface science and catalysis, Vol. 174
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http://linked.open...i/riv/nazevZdroje
| - Zeolites and Related Materials: Trends, Targets and Challenges
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...v/pocetStranKnihy
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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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
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http://linked.open...n/vavai/riv/zamer
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number of pages
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http://purl.org/ne...btex#hasPublisher
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https://schema.org/isbn
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is http://linked.open...avai/riv/vysledek
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