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| Description
| - Pomocí FTIR spektroskopie a DFT ab initio periodickými výpočty byla analyzována adsorpce NO na ferrieritu s vyměněnými Fe-ionty. Byla hodnoceny adsorpční vlastnosti individuálních Fe struktur umístěných v .beta. a .alpha. -polohách, představujících nejstabilnější posice mimo-skeletálních kationtů v tomto zeolitu. Byly přitom uvažovány koordinace reprezentující zeolit s nízkým obsahem hliníku, tj. s Fe(II) kationem vázaným na dvě Al/Si skupiny, tři odlišné koordinace s dvěma Al atomy v šestičlenném kruhu, oddělenými –Si-O-Si – řetězcem, a jedna konfigurace s dvěma Al atomy v odlišných kanálech. Bylo nalezeno, že po adsorpci jedné molekuly NO se vytváří tetragonální pyramidální forma s čtyřmi Fe-O vazbami na skelet zeolitu a jednou axiální vazbou Fe-N. Po adsorpci druhé molekuly NO na Fe2+ kation v .alpha. -2 a .beta. -1, a .alpha. -2, se vytváří cis-tetraedrický komplex.V nestabilnější koordinaci v beta-1 posici jsou přitom, zachovány planární Fe-O vazby, ... (cs)
- Adsorption of NO on Fe-exchanged ferrierite is investigated by Fourier transform infrared (FTIR) spectroscopy and ab initio periodic density functional theory (DFT) calculations. The adsorption properties of single Fe species located in the - and -site representing the two most stable locations of the extraframework cation are probed. We consider a divalent Fe(II) cation with two framework Al/Si substitutions, three configurations with two Al atoms in the six-membered ring separated by the -Si-O-Si- chain, and one configuration with two Al atoms in different channels representing a low-Al zeolite. Upon adsorption of a single NO molecule, a tetragonal pyramid forms with four in-plane Fe-O bonds to the framework and one axial Fe-N bond. Upon adsorption of a second NO molecule on a Fe2+ cation in the -2, -1, and -2 sites, a cis tetrahedral complex is formed. In the most stable configuration in the -1 site, however, ...
- Adsorption of NO on Fe-exchanged ferrierite is investigated by Fourier transform infrared (FTIR) spectroscopy and ab initio periodic density functional theory (DFT) calculations. The adsorption properties of single Fe species located in the - and -site representing the two most stable locations of the extraframework cation are probed. We consider a divalent Fe(II) cation with two framework Al/Si substitutions, three configurations with two Al atoms in the six-membered ring separated by the -Si-O-Si- chain, and one configuration with two Al atoms in different channels representing a low-Al zeolite. Upon adsorption of a single NO molecule, a tetragonal pyramid forms with four in-plane Fe-O bonds to the framework and one axial Fe-N bond. Upon adsorption of a second NO molecule on a Fe2+ cation in the -2, -1, and -2 sites, a cis tetrahedral complex is formed. In the most stable configuration in the -1 site, however, ... (en)
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| Title
| - Multiple Adsorption of NO on Fe2+ Cations in the .alpha.- and .beta.-Positions of Ferrierite: An Experimental and Density Functional Study
- Multiple Adsorption of NO on Fe2+ Cations in the .alpha.- and .beta.-Positions of Ferrierite: An Experimental and Density Functional Study (en)
- Vícenásobná adsorpce NO na Fe2+ kationech v .alpha. a .beta. polohách ferrieritu: Experimentální a DFT studium (cs)
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| skos:prefLabel
| - Multiple Adsorption of NO on Fe2+ Cations in the .alpha.- and .beta.-Positions of Ferrierite: An Experimental and Density Functional Study
- Multiple Adsorption of NO on Fe2+ Cations in the .alpha.- and .beta.-Positions of Ferrierite: An Experimental and Density Functional Study (en)
- Vícenásobná adsorpce NO na Fe2+ kationech v .alpha. a .beta. polohách ferrieritu: Experimentální a DFT studium (cs)
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| skos:notation
| - RIV/61388955:_____/07:00084560!RIV08-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), V, 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:_____/07:00084560
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - NO decomposition; density functional theory; ferrierite (en)
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| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
| |
| 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
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| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Dědeček, Jiří
- Sobalík, Zdeněk
- Sklenák, Štěpán
- Benco, L.
- Bucko, T.
- Hafner, J.
- Hrušák, Jan
- Grybos, R.
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| http://linked.open...n/vavai/riv/zamer
| |
| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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