A DFT study of methanol adsorption in 8T rings of chabazite

V.V. Mihaleva, R.A. Santen, A.P.J. Jansen

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    26 Citations (Scopus)

    Abstract

    Hybrid B3LYP and gradient-corrected PW91 functionals were used for studying methanol adsorption on a zeolite cluster consisting of an 8T ring of chabazite. The comparison of the results obtained with PW91 with periodic calculations has shown that the adopted ring is an adequate approximation for the Brnsted sides in chabazite. Both physisorbed and chemisorbed methanol were found to be a minimum on the potential energy surface, with an energy difference up to 10 kJ/mol in favor of the hydrogen-bonded complex. It has been shown that compared to B3LYP, the PW91 functional overestimates the hydroxyl bond distance and underestimates the hydrogen bond distance. In the physisorbed mode, the methanol oxygen atom is strongly bonded to the zeolite proton, whereas the distance between the methanol proton and the framework oxygen atoms is 1.912-2.090 Å. We have calculated for hydrogen bonded methanol hydroxyl stretch frequencies in the intervals 3677-3582 and 2358-2187 cm-1 for the methanol and the zeolite OH bonds, respectively
    Original languageEnglish
    Pages (from-to)6874-6879
    JournalThe Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
    Volume105
    Issue number29
    DOIs
    Publication statusPublished - 2001

    Keywords

    • initio molecular-dynamics
    • density-functional theory
    • bronsted acid sites
    • first-principles
    • ab-initio
    • catalytic activation
    • oh groups
    • zeolites
    • complexes
    • zsm-5

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