2011
DOI: 10.1002/cphc.201000995
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Variable‐Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K‐FER

Abstract: Adsorption of CO(2) in K-FER zeolite is investigated by a combination of variable-temperature IR spectroscopy and periodic DFT calculations augmented for description of dispersion interactions. Calculated adsorption enthalpies for CO(2) adsorption complexes on single extra-framework K(+) sites and on dual-cation sites where CO(2) interacts simultaneously with two extra-framework K(+) cations (-40 and -44 kJ mol(-1), respectively) are in excellent agreement with experimental values. The analysis of effects on t… Show more

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Cited by 29 publications
(2 citation statements)
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“…The results obtained are shown in the top inset of Figure 11 , where it is seen that the lower Si:Al ratio results in an increased intensity of the IR absorption band at 2355 cm −1 , as compared to that at 2346 cm −1 ; and this provides strong evidence that the former band should come from K + ···OCO···K + adsorption complexes bridging two K + ions (dual sites), while that at 2346 cm −1 should correspond to K + ···OCO species formed on single sites (which are expected to show a definite preponderance in the high silica zeolite). Further confirmation of those assignments was obtained by DFT calculations [ 61 ]; and analogous single and dual cation sites were also reported for the CO 2 /Na-FER system [ 62 ].…”
Section: Adsorption Sites Involving More Than One Cationsupporting
confidence: 67%
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“…The results obtained are shown in the top inset of Figure 11 , where it is seen that the lower Si:Al ratio results in an increased intensity of the IR absorption band at 2355 cm −1 , as compared to that at 2346 cm −1 ; and this provides strong evidence that the former band should come from K + ···OCO···K + adsorption complexes bridging two K + ions (dual sites), while that at 2346 cm −1 should correspond to K + ···OCO species formed on single sites (which are expected to show a definite preponderance in the high silica zeolite). Further confirmation of those assignments was obtained by DFT calculations [ 61 ]; and analogous single and dual cation sites were also reported for the CO 2 /Na-FER system [ 62 ].…”
Section: Adsorption Sites Involving More Than One Cationsupporting
confidence: 67%
“…As an example of single and dual cation sites for adsorbates other than CO, the case of carbon dioxide adsorption on a K-FER zeolite will now be briefly considered; full details can be found elsewhere [ 61 ]. Representative VTIR spectra in the ν 3 region (asymmetric stretching) of CO 2 adsorbed on K-FER (Si:Al = 27.5:1) are shown in the main body of Figure 11 .…”
Section: Adsorption Sites Involving More Than One Cationmentioning
confidence: 99%