Center for Molecular Modeling - M. Westgård Erichsen

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane

kristof — Sun, 18 Sep 2016 19:16:42 +0000

J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye

Journal of Catalysis

349, 136-148

2017

Abstract

The reactivity of methanol (MeOH) and dimethyl ether (DME) toward benzene was studied over zeolitic materials with different topology and acid strength (H-ZSM-5, H-SSZ-24, and H-SAPO-5) at 250–350 °C. Higher rates of methylation, and subsequent de-alkylation reactions, were observed with DME compared to MeOH. In addition, significant differences in product distribution based on the choice of methylating agent were observed. For reactions between MeOH and benzene a fraction of diphenylmethanes (DPMs) was formed, while this product group was nearly absent during reactions between DME and benzene. A range of co-feed and isotopic labeling experiments was performed, mainly over H-ZSM-5, in order to elucidate mechanistic information on the pathway from methanol and benzene to DPMs. Overall, these studies revealed that DPM formation involves the dehydrogenation of methanol to formaldehyde on the Brønsted acid site, followed by subsequent reaction with two benzene molecules. Theoretical calculations confirmed the higher reactivity of DME compared to MeOH toward benzene methylation and suggested a plausible route from formaldehyde and benzene to DPM.

Open Access version available at UGent repository

Green Open Access

DOI

http://dx.doi.org/10.1016/j.jcat.2017.03.007

Private attachment

1-s2.0-S0021951717300842-main.pdf

Benzene co-reaction with methanol and dimethyl ether over zeolitic catalysts

kristof — Tue, 16 May 2017 21:04:21 +0000

J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye

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Talk

Conference / event / venue

25th North American Meeting of the Catalysis Society (NAM25)

Denver, CO, USA

Sunday, 4 June, 2017 to Friday, 9 June, 2017

Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process

kristof — Mon, 26 Oct 2015 15:40:02 +0000

K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck

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Poster

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IAP Annual Meeting

Hasselt, Belgium

Friday, 11 September, 2015

The effects of methanol or dimethyl ether as methylating agent during zeolite catalysed benzene methylation

kristof — Tue, 14 Apr 2015 13:30:09 +0000

J. S. Martínez-Espín, M. Westgård Erichsen, K. De Wispelaere, S. Svelle, P. Beato, V. Van Speybroeck, U. Olsbye

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12th European Congress on Catalysis (Europacat XII)

Kazan, Russia

Sunday, 30 August, 2015 to Friday, 4 September, 2015

Abstract (private)

EuropaCat2015_MartinezEspin_Abstract_V4 (3).pdf

Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process

kristof — Mon, 16 Feb 2015 10:47:56 +0000

K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck

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Conference / event / venue

ZMPC2015

Sapporo, Japan

Sunday, 28 June, 2015 to Thursday, 2 July, 2015

Abstract (private)

Abstract_ZMPC_KDW_1.pdf

Conference reference

ZMPC2015

Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process

kristof — Wed, 10 Sep 2014 12:06:26 +0000

K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck

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Poster

Conference / event / venue

DZA14 meeting (Dutch Zeolite Association)

Gent, Belgium

Tuesday, 7 October, 2014

Abstract (private)

DeWispelaere_Kristof.pdf

The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis

kristof — Mon, 28 Apr 2014 14:13:05 +0000

M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye

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Talk

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16th Nordic Symposium on Catalysis (NSC2014)

Oslo, Norway

Sunday, 15 June, 2014 to Tuesday, 17 June, 2014

Abstract (private)

NCS2014_abstract.pdf

Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5

wim — Mon, 03 Mar 2014 07:58:44 +0000

T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck

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Poster

Conference / event / venue

XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV)

Noordwijkerhout, The Netherlands

Monday, 10 March, 2014 to Wednesday, 12 March, 2014

Abstract (private)

2014_TDC_abstract NCCC_v3.pdf

Conference reference

15th NCCC conference