Zobrazit minimální záznam
dc.contributor.author |
Bulánek, Roman
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|
dc.contributor.author |
Koudelková, Eva
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|
dc.contributor.author |
Trachta, Michal
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dc.contributor.author |
Bludsky, Ota
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dc.contributor.author |
Rubes, Miroslav
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dc.date.accessioned |
2021-05-15T18:49:03Z |
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dc.date.available |
2021-05-15T18:49:03Z |
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dc.date.issued |
2020 |
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dc.identifier.issn |
1387-1811 |
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dc.identifier.uri |
https://hdl.handle.net/10195/77372 |
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dc.description.abstract |
The interaction of CO with alkali metal-exchanged mordenite has been investigated by means of IR spectroscopy and calorimetry along with theoretical calculations based on DFT corrected to coupled-cluster accuracy (DFT/CC). It has been convincingly shown that Li+ is at least partially exchanged into the constricted part of the MOR structure as manifested by the low-frequency band at 2181 cm−1 and the isosteric heat of 44 kJ/mol. In the case of Na-MOR samples, significant changes have been observed in the stabilities of high- (2177 cm−1) and low-frequency (2165 cm−1) bands upon CO desorption, with the change of the Si/Al ratio from 40 to 9. Based on the kinetic measurements, it can be concluded that a crucial role in the MOR material is played by diffusion limitations, which are significantly influenced by the Si/Al ratio and the size of the cations. Similar effects also result in the increased stability of the 2138 cm−1 band of Na/K-MOR samples with higher Al content, where the “gate” effect is observed upon N2 adsorption. The dual cationic sites are directly observed only for the K-MOR sample via the weak band around 2150 cm−1. The formation of dual cationic sites cannot be completely ruled out in the case of Na-MOR, but their presence is most likely hidden in the low-frequency band. |
eng |
dc.format |
"110007-1"-"110007-8" |
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dc.language.iso |
eng |
eng |
dc.publisher |
Elsevier Science BV |
eng |
dc.relation.ispartof |
Microporous and Mesoporous Materials, volume 296, issue: April |
eng |
dc.rights |
open access |
eng |
dc.subject |
ab initio calculations |
eng |
dc.subject |
CO |
eng |
dc.subject |
IR spectra |
eng |
dc.subject |
isosteric heats |
eng |
dc.subject |
Lewis acid sites |
eng |
dc.subject |
zeolites |
eng |
dc.subject |
ab initio výpočty |
cze |
dc.subject |
CO |
cze |
dc.subject |
IR spektra |
cze |
dc.subject |
izosterické teplo |
cze |
dc.subject |
Lewisovy kyselé polohy |
cze |
dc.subject |
zeolity |
cze |
dc.title |
Re-examining the interpretation of CO adsorbed on Lewis acid sites of alkali metal-exchanged MOR zeolite |
eng |
dc.title.alternative |
Přehodnocení interpretace CO adsorbovaného na Lewisových kyselých polohách v MOR zeolitech s alkalickými kovy |
cze |
dc.type |
article |
eng |
dc.description.abstract-translated |
Interakce CO s mordenity s ionty alkalických kovů byly studovány pomocí IR spektroskopie a kalorimetrie. Výsledky byly porovnány s teoretickými výpočty na bázi DFT/CC. |
cze |
dc.peerreviewed |
yes |
eng |
dc.publicationstatus |
preprint (submitted version) |
eng |
dc.identifier.doi |
10.1016/j.micromeso.2020.110007 |
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dc.relation.publisherversion |
https://www.sciencedirect.com/science/article/pii/S138718112030010X?via%3Dihub |
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dc.identifier.wos |
000518494800028 |
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dc.identifier.scopus |
2-s2.0-85078560235 |
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dc.identifier.obd |
39885172 |
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