Center for Molecular Modeling - B.M. Weckhuysen

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34

wim — Fri, 09 Dec 2011 13:55:15 +0000

K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier

Catalysis Today

177 (1), 12-24

2011

Abstract

Theoretical and experimental IR data are combined to gain insight into the methanol and ethanol conversion over an acidic H-SAPO-34 catalyst. The theoretical simulations use a large finite cluster and the initial physisorption energy of both alcohols is calculated. Dispersive contributions turn out to be vital and ethanol adsorbs stronger than methanol with approximately 14 kJ mol(-1). Calculated IR spectra of the alcohols and of formed aromatic cations upon conversion are also analyzed and support the peak assignment of the experimental in situ DRIFT spectra, in particular for the C-H and C=C regions. Theoretical IR spectra of the gas phase compounds are compared with those of the molecules loaded in a SAPO cluster and the observed shifts of the peak positions are discussed. To get a better understanding of these framework-guest interactions, a new theoretical procedure is proposed based on a normal mode analysis. A cumulative overlap function is defined and enables the characterization of individual peaks as well as induced frequency shifts upon adsorption. (C) 2010 Elsevier B. V. All rights reserved.

Open Access version available at UGent repository

DOI

http://dx.doi.org/10.1016/j.cattod.2011.05.040

Private attachment

11 cat today 117(1)12 hemelsoet.pdf

Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations

wim — Mon, 03 Mar 2014 13:49:44 +0000

T. Van Den Heede, K. De Wispelaere, J. Van der Mynsbrugge, I. Lezcano-Gonzalez, A. Baele, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet

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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 - abstractNCCC - Tom Van Den Heede.pdf

Conference reference

15th NCCC conference

A theoretical assignment scale of aromatic and aliphatic MTO intermediates

wim — Thu, 27 Feb 2014 12:59:24 +0000

K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck

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Talk

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_Hemelsoet_NCCC2014.pdf

Conference reference

15th NCCC conference

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations

wim — Thu, 26 Sep 2013 12:59:15 +0000

K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck

ISBN/ISSN: -

Poster

Conference / event / venue

Annual IAP Meeting

Ghent, Belgium

Wednesday, 18 September, 2013

Conference reference

Annual IAP Meeting (2013)

A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies

wim — Tue, 10 Jul 2012 12:04:07 +0000

V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen

p. **

Talk

Conference / event / venue

15th International Congress on Catalysis (ICC2012)

München, Germany

Sunday, 1 July, 2012 to Friday, 6 July, 2012

Abstract (private)

AbstractICC2012_VanSpeybroeck.pdf

Conference reference

ICC2012

Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study

hemel — Thu, 19 Jan 2012 09:27:38 +0000

K. Hemelsoet, Q. Qian, K. De Wispelaere, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck

p. 44-45

Talk

Conference / event / venue

ICTAC-14

Vlissingen, The Netherlands

Tuesday, 26 June, 2012 to Saturday, 30 June, 2012

Abstract (private)

2012_ICTAC14_KHemelsoet.pdf

Conference reference

ICTAC-14

A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34

wim — Mon, 17 Oct 2011 12:52:54 +0000

K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier

p. 623-624

ISBN/ISSN: 978-84-8363-722-7

Poster

Conference / event / venue

5th Int. FEZA Conference

Valencia, Spain

Sunday, 3 July, 2011 to Thursday, 7 July, 2011

Abstract

FEZA2011_short_Hemelsoet.pdf

Conference reference

5th Int. FEZA Conference

Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study

wim — Fri, 26 Aug 2011 13:19:15 +0000

K. Hemelsoet, L. Aramburo, D. Mores, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier

p. 119

Talk

Conference / event / venue

XIIth Netherlands' Catalysis and Chemistry Conference

Noordwijkerhout, The Netherlands

Monday, 28 February, 2011 to Wednesday, 2 March, 2011

Abstract

2011 nccc KHemelsoet.pdf

Conference reference

NCCC-XII