Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 347889
Title A DFT study of methanol adsorption in 8T rings of chabazite
Author(s) Mihaleva, V.V.; Santen, R.A.; Jansen, A.P.J.
Source The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 105 (2001)29. - ISSN 1520-6106 - p. 6874 - 6879.
DOI https://doi.org/10.1021/jp004601o
Department(s) PRI Bioscience
Publication type Refereed Article in a scientific journal
Publication year 2001
Keyword(s) initio molecular-dynamics - density-functional theory - bronsted acid sites - first-principles - ab-initio - catalytic activation - oh groups - zeolites - complexes - zsm-5
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
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