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| Description
| - Carbon monoxide adsorption on Na-FER was studied by a combination of variable-temperature IR spectroscopy and computational methods involving, mainly, periodic density functional theory and omega(CO)/r(CO) correlation. Both, C-O stretching frequency and interaction energy of adsorption complexes were investigated. Interplay between calculated and experimental results led to identification of the following adsorbed species: (i) C-down monocarbonyls formed on single Na+ sites, characterized by an infrared absorption band at 2175 cm(-1); (ii) O-down isocarbonyls showing a characteristic IR absorption band at 2113 cm(-1) and (iii) bridged Na+center dot center dot center dot CO center dot center dot center dot Na+ complexes formed on dual cation sites constituted by a pair of nearby Na+ ions, and characterized by an IR absorption band at 2158 cm(-1) The bridged carbonyl complex was found to be about 4 kJ mol(-1) more stable than the C-down monocarbonyl, despite its smaller C-O stretching frequency. The least stable adsorption complex is the O-down (isocarbonyl) species formed on single Na+ sites. Besides carrying out a detailed characterization of the CO/Na-FER system, investigation of the bridged CO complex on dual cation sites was one of the main aims pursued; such a novel type of CO adsorption complex was described very recently, for the first time, for the case of CO adsorbed on K-FER [J. Phys. Chem. B 110 (2006) 22542].
- Carbon monoxide adsorption on Na-FER was studied by a combination of variable-temperature IR spectroscopy and computational methods involving, mainly, periodic density functional theory and omega(CO)/r(CO) correlation. Both, C-O stretching frequency and interaction energy of adsorption complexes were investigated. Interplay between calculated and experimental results led to identification of the following adsorbed species: (i) C-down monocarbonyls formed on single Na+ sites, characterized by an infrared absorption band at 2175 cm(-1); (ii) O-down isocarbonyls showing a characteristic IR absorption band at 2113 cm(-1) and (iii) bridged Na+center dot center dot center dot CO center dot center dot center dot Na+ complexes formed on dual cation sites constituted by a pair of nearby Na+ ions, and characterized by an IR absorption band at 2158 cm(-1) The bridged carbonyl complex was found to be about 4 kJ mol(-1) more stable than the C-down monocarbonyl, despite its smaller C-O stretching frequency. The least stable adsorption complex is the O-down (isocarbonyl) species formed on single Na+ sites. Besides carrying out a detailed characterization of the CO/Na-FER system, investigation of the bridged CO complex on dual cation sites was one of the main aims pursued; such a novel type of CO adsorption complex was described very recently, for the first time, for the case of CO adsorbed on K-FER [J. Phys. Chem. B 110 (2006) 22542]. (en)
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| Title
| - Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER
- Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER (en)
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| skos:prefLabel
| - Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER
- Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER (en)
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| skos:notation
| - RIV/00216275:25310/07:00006250!RIV12-MSM-25310___
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(KJB4040402), P(LC512), S, Z(AV0Z40550506), Z(MSM0021627501)
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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/00216275:25310/07:00006250
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - variable-temperature FTIR; periodic DFT; Na-FER; dual cation sites; CO adsorption (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Microporous and Mesoporous Materials
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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...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
| - Bulánek, Roman
- Nachtigall, Petr
- Frolich, Karel
- Palomino, Gemma Turnes
- Arean, Carlos Otero
- Bauca, Lopez
- Delgado, Rodrigez
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| http://linked.open...ain/vavai/riv/wos
| |
| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| http://bibframe.org/vocab/doi
| - 10.1016/j.micromeso.2007.02.049
|
| http://localhost/t...ganizacniJednotka
| |
| is http://linked.open...avai/riv/vysledek
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