Kristof De Wispelaere

PhD-FWO Fellow (EA17)
+32 (0)9 264 65 65
Technologiepark 903, 9052 Zwijnaarde
Office n°025

Research interests 

* Ab initio modeling in heterogeneous catalysis
* Kinetics of elementary steps in the MTO process
* Simulation of IR and UV-Vis spectra to characterize intermediates during methanol conversion
* Free energy methods
* Molecular Dynamics simulations of the framework flexibility of zeolite and zeotype materials
* Diffusion in zeolite or zeotype materials

September 2013 - Februari 2014: research stay on the application of advanced MD methods to zeolite-catalyzed reactions in the Computational Chemistry group at van 't Hoff Institute for Molecular Sciences - University of Amsterdam (http://molsim.chem.uva.nl/users/visitors.html)

Follow my research on ResearchGate: https://www.researchgate.net/profile/Kristof_De_Wispelaere/

A1 publications

Submitted / In revision / In press

Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques, K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck, ACS Catalysis, Submitted, 2014, IF:7.572, Q1
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol, M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye, Journal of Catalysis, In revision, 2014, IF:6.073, 3/133 [Q1]

2014

First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study, V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier, Chemical Society Reviews, 43 (21), 7326-7357, 2014, IF: 30.425, 2/148 [Q1]
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations, J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck, ChemCatChem, 6 (7), 1906-1918, 2014, IF: 5.044, 26/136 [Q1]

2013

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5, S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, ACS Catalysis, 2013 (3), 2556–2567, 2013, IF: 7.572, 15/136 [Q1]
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations, K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B. De Sterck, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck, Chemistry - A European Journal, 19, 49, 16595-16606, 2013, IF: 5.696, 22/148 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment, K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, ChemPhysChem, 14 (8),1526-1545, 2013, IF: 3.360, 7/33 [Q1]
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 305, 76-80, 2013, IF: 6.073, 4/133 [Q1]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations, V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, M. Waroquier, ChemCatChem, 5 (1), 173-184, 2013, IF: 5.044, 26/136 [Q1]

2011

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34, K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier, Catalysis Today, 177 (1), 12-24, 2011, IF: 3.407 , 12/133 [Q1]

A2 publications

P1 publications

Invited talks

2014

Towards simulations of complex chemical conversions in zeolites, V. Van Speybroeck, K. De Wispelaere, Dutch Zeolite Association “On Hybrids and Zeolites”, Gent, Tue, 07/10/2014
Unraveling the reaction mechanism of methanol conversion: insights from static models and molecular dynamics simulations, K. De Wispelaere, ACMM Winter Symposium, Amsterdam, The Netherlands, Fri, 07/02/2014

2013

The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics, K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 4th Annual Global Congress of Catalysis (GCC-2013), Dalian, China, Sat, 29/06/2013 to Mon, 01/07/2013

Talks

2014

Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck, WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, Chili, Mon, 13/10/2014 to Tue, 14/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites, S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 6 th FEZA Conference 2014, Leipzig, Germany, 105, Mon, 08/09/2014 to Thu, 11/09/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process, K. De Wispelaere, S.L. Moors, B. Ensing, K. Hemelsoet, E.J. Meijer, M. Waroquier, V. Van Speybroeck, 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15), London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations, J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck, 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, United Kingdom, Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis, M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye, 16th Nordic Symposium on Catalysis (NSC2014), Oslo, Norway, Sun, 15/06/2014 to Tue, 17/06/2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions, K. De Wispelaere, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics study of diffusion in 8-ring zeolites, S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier, NCCC XV, Noordwijkerhout, 1, Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates, K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck, XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 10/03/2014 to Wed, 12/03/2014
Application of molecular simulations to study zeolite-catalyzed reactions, K. De Wispelaere, Computational Chemistry group meeting, HIMS, UvA, Amsterdam, The Netherlands, Fri, 21/02/2014

2013

Unraveling the methanol conversion process: insights from extended cluster models and molecular dynamics, K. De Wispelaere, Computational Chemistry group meeting, HIMS, UvA, Amsterdam, The Netherlands, Fri, 11/10/2013
Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations, K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck, XIth European Congress on Catalysis, Lyon - France, Sun, 01/09/2013 to Fri, 06/09/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics, K. Hemelsoet, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, Q. Qian, B.M. Weckhuysen, TD-DFT Conference, Nantes, France, Tue, 23/04/2013 to Fri, 26/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics, K. De Wispelaere, K. Hemelsoet, S.L. Moors, M. Waroquier, V. Van Speybroeck, XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)), Noordwijkerhout, The Netherlands, p. 140, Mon, 11/03/2013 to Wed, 13/03/2013

2012

Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study, K. Hemelsoet, Q. Qian, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck, ZMPC2012, Hiroshima, Japan, p. 74, Sat, 28/07/2012 to Wed, 01/08/2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies, V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen, 15th International Congress on Catalysis (ICC2012), München, Germany, p. **, Sun, 01/07/2012 to Fri, 06/07/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study, K. Hemelsoet, Q. Qian, K. De Wispelaere, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck, ICTAC-14, Vlissingen, The Netherlands, p. 44-45, Tue, 26/06/2012 to Sat, 30/06/2012

2011

Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions, J. Van der Mynsbrugge, K. De Wispelaere, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Compostela, Spain, Abstract OC 059, Sun, 17/07/2011 to Fri, 22/07/2011

Posters

2014

Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5, J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck, Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014), Ghent, Belgium, Tue, 07/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process, K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck, DZA14 meeting (Dutch Zeolite Association), Gent, Belgium, Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5, P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, DZA14 meeting (Dutch Zeolite Association), Ghent, Belgium, Tue, 07/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra, K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, J. Ruiz-Martinez, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck, 6 th FEZA Conference 2014, Leipzig, Germany, Mon, 08/09/2014 to Thu, 11/09/2014
First-principle kinetic study of butene cracking on H-ZSM-5, P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 6th FEZA Conference 2014, Leipzig, Germany, Mon, 08/09/2014 to Thu, 11/09/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations, T. Van Den Heede, K. De Wispelaere, J. Van der Mynsbrugge, I. Lezcano-Gonzalez, A. Baele, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet, XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 10/03/2014 to Wed, 12/03/2014
First-principle kinetic study of butene cracking on H-ZSM-5, P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 10/03/2014 to Wed, 12/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5, T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck, XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations, K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, V. Van Speybroeck, E.J. Meijer, Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences, Veldhoven, The Netherlands, Mon, 10/02/2014 to Tue, 11/02/2014

2013

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations, K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5, S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5, S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, Molecular Kinetics 2013, Berlin, Germany, Mon, 02/09/2013 to Thu, 05/09/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics, K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 23rd North American Catalysis Society Meeting (NAM23), Louisville, Kentucky, USA, Sun, 02/06/2013 to Fri, 07/06/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations, S.L. Moors, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations, Villars, Switzerland, Sun, 03/02/2013 to Fri, 08/02/2013

2012

Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Theory and Applications of Computational Chemistry (TACC-2012), Pavia, Italy, Sun, 02/09/2012 to Fri, 07/09/2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14), Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII), Noordwijkerhout, The Netherlands, Mon, 05/03/2012 to Wed, 07/03/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, MOLSIM 2012 - Understanding Molecular Simulations, Amsterdam, the Netherlands, Mon, 09/01/2012 to Fri, 20/01/2012

2011

Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process, K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 5th Int. FEZA Conference, Valencia, Spain, Sun, 03/07/2011 to Thu, 07/07/2011
A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34, K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier, 5th Int. FEZA Conference, Valencia, Spain, Sun, 03/07/2011 to Thu, 07/07/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process, K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII), Noordwijkerhout, The Netherlands, Mon, 28/02/2011 to Wed, 02/03/2011

Dissertations

(D2), Ab Initio Studie naar de Deactivering van Zeoliet- en Zeotypekatalysatoren in het MTO-proces, K. De Wispelaere, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier, 2011