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| Description
| - The properties of Fe-exchanged ferrierite were investigated by ab initio periodic DFT calculations. Stabilities of Al/Si substitutions were compared for all four irreducible tetrahedral (T) sites of the framework. For each T site, the most stable position of the extraframework Fe2+ cation is located in the six-membered ring, in agreement with experimental data. Depending on the location of the framework Al/Si substitutions, differences in the total energies of the Fe-exchanged configurations can be as high as 200 kJ/mol. Simulated adsorption of NO shows that both ON- and NO- interactions with Fe2+ are at least metastable. Adsorption through the N atom, however, is similar to 2.5 times stronger. Two types of Fe-exchanged configurations were observed. Stable configurations with the cation located in a P site and exhibiting low adsorption energies of similar to 180 kJ/mol were destabilized upon adsorption of NO.
- The properties of Fe-exchanged ferrierite were investigated by ab initio periodic DFT calculations. Stabilities of Al/Si substitutions were compared for all four irreducible tetrahedral (T) sites of the framework. For each T site, the most stable position of the extraframework Fe2+ cation is located in the six-membered ring, in agreement with experimental data. Depending on the location of the framework Al/Si substitutions, differences in the total energies of the Fe-exchanged configurations can be as high as 200 kJ/mol. Simulated adsorption of NO shows that both ON- and NO- interactions with Fe2+ are at least metastable. Adsorption through the N atom, however, is similar to 2.5 times stronger. Two types of Fe-exchanged configurations were observed. Stable configurations with the cation located in a P site and exhibiting low adsorption energies of similar to 180 kJ/mol were destabilized upon adsorption of NO. (en)
- Vlastnosti ferrieritu vyměněného ionty železa byly studovány pomocí ab inicio výpočtů za použití DFT metody. Závislost stability struktur na poloze izomorfně substituovaného Al byla porovnávána pro všechny čtyři možné ireducibilní tetraedrické (T) polohy mřížky. Pro každou T polohu je v souladu s experimentálními daty nejstabilnější polohou pro mimomřížkový Fe2+ kationt šestičetný kruh. V závislosti na poloze Al v jednotlivých T polohách mohou rozdíly celkových energií jednotlivých konfigurací vyměněného Fe2+ dosahovat až 200 kJ/mol. Simulace adsorbce NO ukázala, že jak ON-, tak NO- interakce s Fe2+ iontem je alespoň metastabilní. Adsorpce prostřednictvím dusíkového atomu však jeví ca. 2,5 krát silnější. Dva typy konfigurace Fe2+ v zeolitu byly rozlišeny. U stabilní konfigurace je kationt lokalizovaný v poloze .alpha. a vykazuje nižší adsorpční energii ca. 180 kJ/mol. Tato konfigurace je destabilizována adsorpcí NO. (cs)
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| Title
| - Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study
- Adsorpce NO ferrieritu vyměněného ionty železa za použití DFT studie (cs)
- Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study (en)
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| skos:prefLabel
| - Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study
- Adsorpce NO ferrieritu vyměněného ionty železa za použití DFT studie (cs)
- Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study (en)
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| skos:notation
| - RIV/61388955:_____/07:00081283!RIV07-AV0-61388955
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(1ET400400413), Z(AV0Z40400503)
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| http://linked.open...iv/cisloPeriodika
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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
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/07:00081283
|
| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - initio molecular dynamics; total energy calculation; augmented-wave method; N2O decomposition (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry C
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Dědeček, Jiří
- Sobalík, Zdeněk
- Benco, L.
- Bucko, T.
- Hafner, J.
- Hrušák, Jan
- Grybos, R.
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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