Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER
Result description
The interaction between molecular hydrogen and the alkali-metal-exchanged zeolites Na-FER and K-FER at a low temperature was investigated by combining variable-temperature infrared spectroscopy and theoretical calculations using a periodic DFT model. Theadsorption enthalpies of H2 on alkali-metal exchanged FER are significantly smaller than those found previously for the MFI-type zeolites Na-ZSM-5 and K-ZSM-5; which is likely due to a difference in the alkali-metal-cation coordination in the two zeolite frameworks.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER
Original language description
The interaction between molecular hydrogen and the alkali-metal-exchanged zeolites Na-FER and K-FER at a low temperature was investigated by combining variable-temperature infrared spectroscopy and theoretical calculations using a periodic DFT model. Theadsorption enthalpies of H2 on alkali-metal exchanged FER are significantly smaller than those found previously for the MFI-type zeolites Na-ZSM-5 and K-ZSM-5; which is likely due to a difference in the alkali-metal-cation coordination in the two zeolite frameworks.
Czech name
Combinovaná teoretická a FTIR studie adsorbce H2 na zeolitech Na-FER a K-FER
Czech description
Interakce molekulárního vodíku s mimomřížkovými kationty alkalických kovů v zeolitech Na-FER a K-FER byla studována za nízkých teplot pomocí VTIR spektroskopie v kombinaci s výpočty provedenými s periodickým DFT modelem. Nalezené adsorbční enthalpie H2 na alkalických centrech ve FER jsou výrazně menší než enthalpie nalezené pro zeolity Na-ZSM-5 a K-ZSM-5. Rozdílné enthlapie jsou způsobeny rozdíly v koordinaci alkalických kationtů v zeolitech FER a ZSM-5.
Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
LC512: Center for biomolecules and complex molecular systems
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
110
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
395-402
UT code for WoS article
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2006