The analysis of the BAS OH band in zeolites
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00558951" target="_blank" >RIV/61388963:_____/22:00558951 - isvavai.cz</a>
Alternative codes found
RIV/00216275:25310/22:39919519
Result on the web
<a href="https://doi.org/10.1016/j.micromeso.2022.112052" target="_blank" >https://doi.org/10.1016/j.micromeso.2022.112052</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.micromeso.2022.112052" target="_blank" >10.1016/j.micromeso.2022.112052</a>
Alternative languages
Result language
angličtina
Original language name
The analysis of the BAS OH band in zeolites
Original language description
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 Brønsted acid sites was performed with a model based on Boltzmann weighted relative energies and OH frequencies obtained by the ω/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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Microporous and Mesoporous Materials
ISSN
1387-1811
e-ISSN
1873-3093
Volume of the periodical
341
Issue of the periodical within the volume
August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
112052
UT code for WoS article
000833515900005
EID of the result in the Scopus database
2-s2.0-85132335841