Zobrazit minimální záznam
dc.contributor.author |
Rubes, Miroslav
|
|
dc.contributor.author |
Trachta, Michal
|
|
dc.contributor.author |
Vaculík, Jan
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|
dc.contributor.author |
Bulánek, Roman
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dc.contributor.author |
Bludsky, Ota
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dc.date.accessioned |
2023-07-12T13:16:09Z |
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dc.date.available |
2023-07-12T13:16:09Z |
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dc.date.issued |
2022 |
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dc.identifier.issn |
1387-1811 |
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dc.identifier.uri |
https://hdl.handle.net/10195/81243 |
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dc.description.abstract |
The zeolite frameworks (FER, TON, CHA, and IFR) with a large diversity of the IR band shapes in the OH stretching region were investigated by combined use of FT-IR spectroscopy and DFT calculations. The analysis of various isolated Brunsted acid sites was performed with a model based on Boltzmann weighted relative energies and OH frequencies obtained by the omega/r correlation method. This approach has recently been used to reveal the non-statistical incorporation of aluminum into the H-MOR framework. The model correctly predicts the band shapes of H-FER and H-TON zeolites in the free OH region of the FT-IR spectra. For H-CHA and H-IFR, however, the mutual BAS interactions cannot be ignored even for high Si/Al ratios, which renders the concept of isolated BAS inadequate. Thus, the periodic calculations of adsorption and catalytic properties of zeotype frameworks should always be carried out with extended models mimicking real heteroatom distribution in these materials. |
eng |
dc.format |
"112052-1"-"112052-8" |
|
dc.language.iso |
eng |
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dc.publisher |
Elsevier Science BV |
eng |
dc.relation.ispartof |
Microporous and Mesoporous Materials, volume 341, issue: August |
eng |
dc.rights |
pouze v rámci univerzity |
cze |
dc.subject |
acidic zeolites |
eng |
dc.subject |
Ab initio calculations |
eng |
dc.subject |
IR spectra |
eng |
dc.subject |
kyselé zeolity |
cze |
dc.subject |
ab inition výpočtyů IR spektra |
cze |
dc.title |
The analysis of the BAS OH band in zeolites |
eng |
dc.title.alternative |
Analýza BAS OH vazeb v zeolitech |
cze |
dc.type |
article |
eng |
dc.description.abstract-translated |
Zeolitické mřížky typů FER, TON, CHA a IFR s rozsáhlou diverzitou IR pásů v OH regionu byly zkoumány kombinací FTIR spektroskopie a DFT výpočtů. Aplikovaný model dobře predikoval tvary OH pásů v H-FER a H-TON zeolitech. Nicméně v případě H-CHA a H-IFR zeolitů, vzájemné BAS interakce nemohly být ignorovány z důvodu vysokého poměru Si/Al. |
cze |
dc.peerreviewed |
yes |
eng |
dc.publicationstatus |
published |
eng |
dc.identifier.doi |
10.1016/j.micromeso.2022.112052 |
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dc.relation.publisherversion |
https://www.sciencedirect.com/science/article/pii/S1387181122003705 |
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dc.identifier.wos |
000833515900005 |
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dc.identifier.scopus |
2-s2.0-85132335841 |
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dc.identifier.obd |
39888021 |
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