Methanol adsorption and activation by zeolitic protons

S.R. Blaszkowski, R.A. Santen, van

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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Abstract

Density functional theory is used to determine the modes of adsorption at low and high coverage of methanol as well as the intermediates involved in the Brønsted acid methanol dehydration to dimethyl ether. Two different reaction pathways were studied. In the first, methanol adsorption and surface methoxy species formation are the initial elementary steps for this reaction. Subsequent dimethyl ether formation by reaction of methanol with the surface methoxy species takes place. The second path involves the simultaneous adsorption and activation of two methanol molecules with formation of dimethyl ether and water in one step. The latter appears to be the preferred route. Additionally, carbon-carbon bond formation from the activation of methanol or dimethyl ether molecules by the surface methoxy groups was studied. The products are ethanol and ethyl methyl ether. Computed infrared spectra of the adsorption of one and two methanol molecules to a zeolitic proton are discussed.
Original languageEnglish
Title of host publicationProgress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996
EditorsH. Chon, S.-K. Ihm, Y.S. Uh
Place of PublicationAmsterdam
PublisherElsevier
Pages1707-1714
ISBN (Print)0-444-82344-1
DOIs
Publication statusPublished - 1997
Event11th International Zeolite conference - Seoul, Korea, Democratic People's Republic of
Duration: 12 Aug 199617 Aug 1996
Conference number: 11

Publication series

NameStudies in Surface Science and Catalysis
Volume105
ISSN (Print)0167-2991

Conference

Conference11th International Zeolite conference
Abbreviated titleIZC
CountryKorea, Democratic People's Republic of
CitySeoul
Period12/08/9617/08/96
Other11th International Zeolite conference, Seoul, Korea, 12-17-August 1996

Fingerprint

Methanol
Protons
Chemical activation
Adsorption
Molecules
Carbon
Dehydration
Density functional theory
Ethanol
Infrared radiation
Acids
dimethyl ether
Water

Cite this

Blaszkowski, S. R., & Santen, van, R. A. (1997). Methanol adsorption and activation by zeolitic protons. In H. Chon, S-K. Ihm, & Y. S. Uh (Eds.), Progress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996 (pp. 1707-1714). (Studies in Surface Science and Catalysis; Vol. 105). Amsterdam: Elsevier. https://doi.org/10.1016/S0167-2991(97)80634-9
Blaszkowski, S.R. ; Santen, van, R.A. / Methanol adsorption and activation by zeolitic protons. Progress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996. editor / H. Chon ; S.-K. Ihm ; Y.S. Uh. Amsterdam : Elsevier, 1997. pp. 1707-1714 (Studies in Surface Science and Catalysis).
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Blaszkowski, SR & Santen, van, RA 1997, Methanol adsorption and activation by zeolitic protons. in H Chon, S-K Ihm & YS Uh (eds), Progress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996. Studies in Surface Science and Catalysis, vol. 105, Elsevier, Amsterdam, pp. 1707-1714, 11th International Zeolite conference, Seoul, Korea, Democratic People's Republic of, 12/08/96. https://doi.org/10.1016/S0167-2991(97)80634-9

Methanol adsorption and activation by zeolitic protons. / Blaszkowski, S.R.; Santen, van, R.A.

Progress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996. ed. / H. Chon; S.-K. Ihm; Y.S. Uh. Amsterdam : Elsevier, 1997. p. 1707-1714 (Studies in Surface Science and Catalysis; Vol. 105).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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N2 - Density functional theory is used to determine the modes of adsorption at low and high coverage of methanol as well as the intermediates involved in the Brønsted acid methanol dehydration to dimethyl ether. Two different reaction pathways were studied. In the first, methanol adsorption and surface methoxy species formation are the initial elementary steps for this reaction. Subsequent dimethyl ether formation by reaction of methanol with the surface methoxy species takes place. The second path involves the simultaneous adsorption and activation of two methanol molecules with formation of dimethyl ether and water in one step. The latter appears to be the preferred route. Additionally, carbon-carbon bond formation from the activation of methanol or dimethyl ether molecules by the surface methoxy groups was studied. The products are ethanol and ethyl methyl ether. Computed infrared spectra of the adsorption of one and two methanol molecules to a zeolitic proton are discussed.

AB - Density functional theory is used to determine the modes of adsorption at low and high coverage of methanol as well as the intermediates involved in the Brønsted acid methanol dehydration to dimethyl ether. Two different reaction pathways were studied. In the first, methanol adsorption and surface methoxy species formation are the initial elementary steps for this reaction. Subsequent dimethyl ether formation by reaction of methanol with the surface methoxy species takes place. The second path involves the simultaneous adsorption and activation of two methanol molecules with formation of dimethyl ether and water in one step. The latter appears to be the preferred route. Additionally, carbon-carbon bond formation from the activation of methanol or dimethyl ether molecules by the surface methoxy groups was studied. The products are ethanol and ethyl methyl ether. Computed infrared spectra of the adsorption of one and two methanol molecules to a zeolitic proton are discussed.

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DO - 10.1016/S0167-2991(97)80634-9

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BT - Progress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996

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Blaszkowski SR, Santen, van RA. Methanol adsorption and activation by zeolitic protons. In Chon H, Ihm S-K, Uh YS, editors, Progress in Zeolite and Microporous Materials; Proceedings of the 11th International Zeolite conference, Seoul, Korea, 12-17-August 1996. Amsterdam: Elsevier. 1997. p. 1707-1714. (Studies in Surface Science and Catalysis). https://doi.org/10.1016/S0167-2991(97)80634-9