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Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER
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SYSNO ASEP 0368056 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER Author(s) Areán, C. O. (ES)
Delgado, M. R. (ES)
Bibiloni, G. F. (ES)
Bludský, Ota (UOCHB-X) RID, ORCID
Nachtigall, P. (CZ)Number of authors 5 Source Title ChemPhysChem. - : Wiley - ISSN 1439-4235
Roč. 12, č. 8 (2011), s. 1435-1443Number of pages 9 s. Language eng - English Country DE - Germany Keywords adsorption ; carbon dioxide ; density functional calculations ; IR spectroscopy ; zeolites Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects ME10032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA203/09/0143 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000290865800006 DOI 10.1002/cphc.201000995 Annotation Adsorption of CO2 in K-FER zeolite is investigated by a combination of variable-temperature IR spectroscopy and periodic DFT calculations. Calculated adsorption enthalpies for CO2 adsorption complexes on single extra-framework K+ sites and on dual-cation sites where CO2 interacts simultaneously with two extra-framework K+ cations (-40 and -44 kJ/mol, respectively) are in excellent agreement with experimental values. The analysis of effects on the frequency of the asymmetric CO2 stretching mode nu3 shows that polarization of CO2 by the K+ cation leads to an increase in nu3, while the interaction of CO2 with the zeolite framework leads to a decrease in nu3. Calculations show that the dispersion interaction does not affect the vibrational frequency of adsorbed CO2. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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