Kristof De Wispelaere

PhD-FWO Fellow (EA17)
kristof.dewispelaere@ugent.be
+32 (0)9 264 65 65
Technologiepark 903, 9052 Zwijnaarde
Office n°025

http://lib.ugent.be/bibliografie/000060198301

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

A1 publications

Submitted / In revision / In press

UV/Vis Spectra of MTO Reaction Intermediates in Zeolites from Time Dependent Dynamic 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, Submitted, 2013, IF:5.925, 18/152 [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, In press, 2013, IF:6.002, 5/33 [Q1]

Published online

Unraveling the Reaction Mechanisms Governing Methanolto-Olefins Catalysis by Theory and Experiment, K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, ChemPhysChem, Published online, 2013, IF: 3.412, 6/32 [Q1]

2013

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: 5.207, 24/134 [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

2013

The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics, K. De Wispelaere, K. Hemelsoet, S. 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

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. 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

2013

Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics, K. De Wispelaere, K. Hemelsoet, S. 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. 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

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 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
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