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Computational and fourier transform infrared spectroscopic studies on carbon monoxide adsorption on the zeolites Na-ZSM-5 and K-ZSM-5: Evidence of dual-cation sites

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    0306339 - ÚOCHB 2008 RIV US eng J - Journal Article
    Areán, C. O. - Delgado, M. R. - Frolich, K. - Bulánek, R. - Pulido, Maria Angeles - Bibiloni, G. F. - Nachtigall, Petr
    Computational and fourier transform infrared spectroscopic studies on carbon monoxide adsorption on the zeolites Na-ZSM-5 and K-ZSM-5: Evidence of dual-cation sites.
    [Teoretická a FTIR studie adsorpce CO v zeolitech Na-ZSM-5 a K-ZSM-5: evidence duálních kationtových pozic.]
    Journal of Physical Chemistry C. Roč. 112, č. 12 (2008), s. 4658-4666. ISSN 1932-7447. E-ISSN 1932-7455
    R&D Projects: GA MŠMT LC512; GA ČR GA203/06/0324
    Grant - others:UIB(ES) MAT2005-05350
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : zeolit * adsorpce * FTIR
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.396, year: 2008
    DOI: https://doi.org/10.1021/jp7109934

    A combination of variable temperature FTIR spectroscopy with calculations performed at the periodic DFT level was used in the investigation of CO adsorption on zeolites Na-ZSM-5 and K-ZSM-5. On the basis of a very good agreement between experimental and calculated frequencies and adsorption enthalpies it is concluded that CO can form a linearly bridged adsorption complexes on the dual cation sites.

    Kombinace experimentální VTIR spektroskopie s výpočty provedenými na úrovni peroidického DFT modelu byla použita ke studiu adsorpce CO na zeolitech Na-ZSM-5 a K-ZSM-5. Na základě velmi dobré shody experimentálních a vypočtených vibračních frekvencí a adsorpčních enthalpií bylo potvrzeno, že molekly CO mohou vytvářet karbonyly mezi dvěma kationty v tzv. duálních kationtových pozicích.
    Permanent Link: http://hdl.handle.net/11104/0159395
     
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