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Description
| - Charakterizace Cu+ Sites v zeolites interakcí s CO: kombinace výpočetní metody a experimentu (cs)
- Interactions of the CO molecule ith the Cu+ sites within MFI and FER matrices were investigated by means of the combined quantum mechanics/interatomics potential function method. CO molecules strongly interact with both dominant Cu+ site types (on the channel wall and on the channel intersection) in high-silica zeolite matrices. Upon interaction with CO, the Cu+ ion stays coordinated to only two oxygen atoms of the single AlO4 unit. The structure, coordination, and CO stretching frequencies were found to be very similar for both Cu+site types. On the contrary, adsorption energies differ for individual site types. The results are in agreement with the available experimental data, and they were confirmed by the TPD experiments carried out for various zeolite matrices.
- Interactions of the CO molecule ith the Cu+ sites within MFI and FER matrices were investigated by means of the combined quantum mechanics/interatomics potential function method. CO molecules strongly interact with both dominant Cu+ site types (on the channel wall and on the channel intersection) in high-silica zeolite matrices. Upon interaction with CO, the Cu+ ion stays coordinated to only two oxygen atoms of the single AlO4 unit. The structure, coordination, and CO stretching frequencies were found to be very similar for both Cu+site types. On the contrary, adsorption energies differ for individual site types. The results are in agreement with the available experimental data, and they were confirmed by the TPD experiments carried out for various zeolite matrices. (en)
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Title
| - Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study
- Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study (en)
- Charakterizace Cu+ Sites v zeolites interakcí s CO: kombinace výpočetní metody a experimentu (cs)
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skos:prefLabel
| - Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study
- Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study (en)
- Charakterizace Cu+ Sites v zeolites interakcí s CO: kombinace výpočetní metody a experimentu (cs)
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skos:notation
| - RIV/00216275:25310/03:00000505!RIV08-MSM-25310___
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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
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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
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http://linked.open...ai/riv/idVysledku
| - RIV/00216275:25310/03:00000505
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
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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 B
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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...cetTvurcuVysledku
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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
| - Bulánek, Roman
- Nachtigall, Petr
- Davidová, Markéta
- Nachtigallová, D.
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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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http://localhost/t...ganizacniJednotka
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