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The analysis of the BAS OH band in zeolites

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    0558951 - ÚOCHB 2023 RIV NL eng J - Journal Article
    Rubeš, Miroslav - Trachta, Michal - Vaculík, J. - Bulánek, R. - Bludský, Ota
    The analysis of the BAS OH band in zeolites.
    Microporous and Mesoporous Materials. Roč. 341, August (2022), č. článku 112052. ISSN 1387-1811. E-ISSN 1873-3093
    R&D Projects: GA ČR(CZ) GA19-19542S
    Research Infrastructure: IT4Innovations - 90070; CESNET II - 90042; CERIT-SC - 90085; CEMNAT II - 90103
    Institutional support: RVO:61388963
    Keywords : acidic zeolites * ab initio calculations * IR spectra
    OECD category: Physical chemistry
    Impact factor: 5.2, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.micromeso.2022.112052

    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.
    Permanent Link: https://hdl.handle.net/11104/0332433

     
     
Number of the records: 1  

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