New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites
PBN-AR
Instytucja
Wydział Inżynierii Materiałowej i Ceramiki (Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie)
Informacje podstawowe
Główny język publikacji
EN
Czasopismo
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy (30pkt w roku publikacji)
ISSN
1386-1425
EISSN
1873-3557
Wydawca
Pergamon-Elsevier Science Ltd.
DOI
Rok publikacji
2018
Numer zeszytu
Strony od-do
62--67
Numer tomu
195
Link do pełnego tekstu
Identyfikator DOI
Liczba arkuszy
0.42
Słowa kluczowe
EN
ab initio calculations
zeolite
vibrational spectra
long-range ordering
Streszczenia
Język
EN
Treść
Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5–1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites. © 2018 Elsevier B.V.
Cechy publikacji
original article
peer-reviewed
Inne
System-identifier
idp:112783
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