Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER

0368056 - ÚOCHB 2012 RIV DE eng J - Journal Article
Areán, C. O. - Delgado, M. R. - Bibiloni, G. F. - Bludský, Ota - Nachtigall, P.
Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER.
ChemPhysChem. Roč. 12, č. 8 (2011), s. 1435-1443. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) ME10032; GA MŠMT LC512; GA ČR GA203/09/0143
Institutional research plan: CEZ:AV0Z40550506
Keywords : adsorption * carbon dioxide * density functional calculations * IR spectroscopy * zeolites
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.412, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0202525