Mechanisms of Methanol Adsorption on Silicalite and Silica: IR Spectra and ab-Initio Calculations Full article
Journal |
Journal of Physical Chemistry (up to 1996)
ISSN: 0022-3654 |
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Output data | Year: 1993, Volume: 97, Number: 46, Pages: 11979-11986 Pages count : 8 DOI: 10.1021/j100148a023 | ||||||
Tags | chemical molecular models; dehydroxylated silica; oxide surfaces; spectroscopy; water; zeolites; siters; H-ZSM-5; acid; catalysts | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | National Research Council |
Abstract:
Combined IR and ab-initio studies suggest the presence of two chemisorbed species of methanol on ZSM5-like silicalite, namely, free and hydrogen-bonded →SiOCH3 groups, which are in thermodynamic equilibrium. Upon decreasing the temperature, the relative concentration of the free →SiOH groups increases due to the →SiOH transition from the hydrogen-bonded →SiOCH3 groups into hydrogen-bonded →SiOH aggregates. Physically adsorbed methanol forms large hydrogen-bonded polymers, even at high concentration of unoccupied →SiOH groups. The CH frequencies of the chemisorbed and physically adsorbed species on silicalite are equal to those on silica, indicating the identity of these forms on both solids. Owing to the extremely high local concentration of →SiOH groups in atomic-scale defects in silicalite, the effect of the reversible transformation of two chemisorbed forms to each other, on changing the temperature, is more pronounced for this solid than for silica.
Cite:
Pelmenschikov A.G.
, Morosi G.
, Gamba A.
, Zecchina A.
, Bordiga S.
, Paukshtis E.A.
Mechanisms of Methanol Adsorption on Silicalite and Silica: IR Spectra and ab-Initio Calculations
Journal of Physical Chemistry (up to 1996). 1993. V.97. N46. P.11979-11986. DOI: 10.1021/j100148a023 WOS Scopus РИНЦ
Mechanisms of Methanol Adsorption on Silicalite and Silica: IR Spectra and ab-Initio Calculations
Journal of Physical Chemistry (up to 1996). 1993. V.97. N46. P.11979-11986. DOI: 10.1021/j100148a023 WOS Scopus РИНЦ
Dates:
Submitted: | Apr 27, 1993 |
Accepted: | Aug 31, 1993 |
Published print: | Nov 18, 1993 |
Published online: | May 1, 2002 |
Identifiers:
Web of science | WOS:A1993MH56300023 |
Scopus | 2-s2.0-33751386132 |
Elibrary | 22617136 |
Chemical Abstracts | 1993:657078 |
Chemical Abstracts (print) | 119:257078 |
OpenAlex | W2159376216 |