- adsorption and catalysis on zeolites and related nanoporous materials
- ab initio chemical kinetics
- methanol-to-olefins process
- olefin cracking
- conversion of biomass-derived carbohydrates
Jeroen Van der Mynsbrugge
Dissertation in progress
(D1) , Molecular-Level Understanding of Adsorption and Zeolite-Catalyzed Reactions in the Methanol-to-Olefins Process , Promotor(s): Prof. Dr. ir. Veronique Van Speybroeck , Supervisor(s): M. Waroquier
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Published
2018
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , , ACS Catalysis , 8, 9579 − 9595 , 2018 , IF: 11.384 , 11/145 [Q1]
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory , , ChemPhysChem , 19 (4), 341-358 , 2018 , IF: 3.075 , 8/36 [Q1]
2017
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted-Acid Zeolites , , ACS Catalysis , 7, 2685-2697 , 2017 , IF: 10.614 , 11/145 [Q1]
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , , Journal of Catalysis , 345, 53-69 , 2017 , IF: 6.844 , 5/135 [Q1]
2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , , Journal of Catalysis , 340, 227 - 235 , 2016 , IF: 7.354 , 4/135 [Q1]
2014
First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , , ChemCatChem , 6 (7), 1906-1918 , 2014 , IF: 4.556 , 31/139 [Q1]
2013
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , , ACS Catalysis , 2013 (3), 2556–2567 , 2013 , IF: 7.572 , 15/136 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 , IF: 5.696 , 22/148 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , , ChemPhysChem , 14 (8),1526-1545 , 2013 , IF: 3.360 , 7/33 [Q1]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]
2012
Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts , , Journal of Catalysis , 292, 201-212 , 2012 , IF: 5.787 , 5/133 [Q1]
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 , , Journal of Physical Chemistry C , 116 (9), 5499-5508 , 2012 , IF: 4.814 , 26/239 [Q1]
2011
First principle kinetic studies of zeolite-catalyzed methylation reactions , , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , , ChemCatChem , 3 (1), 208-212 , 2011 , IF: 5.207 , 24/134 [Q2]
2010
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion , , Journal of Catalysis , 271 (1), 67-78 , 2010 , IF: 5.415 , 4/135 [Q1]
B publications
2017
A Theoretical Toolbox for a Better Catalytic Understanding , , Wiley-VCH , ISBN 978-3-527-339 , 2017
Dissertations
(D1) , Molecular-Level Understanding of Adsorption and Zeolite-Catalyzed Reactions in the Methanol-to-Olefins Process , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 23/05/2014
(D2) , Verificatie van de alkeencyclus voor MTO-conversie in ZSM-5 , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier , 2009
2013
Invited talk
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China , Sat, 29/06/2013 to Mon, 01/07/2013 2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations , , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
2016
A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking , , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 , , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations , , 18th International Zeolite Conference (IZC18) , Rio de Janeiro, Brazil , Sun, 19/06/2016 to Fri, 24/06/2016
2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides , , 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP) , Boston, MA, USA , COMP 393 , Sun, 16/08/2015 to Thu, 20/08/2015
Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations , , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , CATL 322 , Sun, 16/08/2015 to Thu, 20/08/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations , , 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 , , 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 , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , Gordon Research Seminar Nanoporous Materials & Their Applications , Holderness, NH, USA , Sat, 10/08/2013 to Sun, 11/08/2013
2012
Finding an optimal zeolite catalyst: it’s what’s inside that matters , , 13th FEA PhD Symposium , Ghent, Belgium , p. , Wed, 05/12/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , , 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 , , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** , Sun, 01/07/2012 to Fri, 06/07/2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , p. 136 , Mon, 05/03/2012 to Wed, 07/03/2012
2011
Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , , 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
Kinetic study of methylation reactions in zeolites , , ACS Spring 2011 National Meeting & Exposition - Division of Computers in Chemistry, Quantum Chemistry , Anaheim, California, USA , Sun, 27/03/2011 to Thu, 31/03/2011
2010
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants , , 1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX) , Antwerp, Belgium , Mon, 04/10/2010 to Tue, 05/10/2010
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics , , Metal Organic Frameworks (MOF 2010) , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , , The 11th Netherlands Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , , 11th Netherlands Catalysis and Chemistry Conference (NCCC-XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , , FEARS2017 , Ghent, Belgium , Wed, 15/02/2017
2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , , IAP Annual Meeting , Luik, Belgium , Mon, 12/09/2016
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , , MolSim 2016: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016
2015
Ab initio study on the nature of intermediates in zeolite catalyzed butene cracking , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Toward a more accurate computational description of adsorption in Brønsted acid zeolites , , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 09/08/2015 to Fri, 14/08/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium , Sun, 28/06/2015 to Thu, 02/07/2015
Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 , , Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014) , Ghent, Belgium , Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , 6th 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 , , 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 , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations , , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , , Molecular Kinetics 2013 , Berlin, Germany , Mon, 02/09/2013 to Thu, 05/09/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 11/08/2013 to Fri, 16/08/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , IZC17 , Moscow, Russia , Sun, 07/07/2013 to Fri, 12/07/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA , Sun, 02/06/2013 to Fri, 07/06/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , CUSO School - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013
2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
First principle study on the kinetics of zeolite-catalyzed methylation reactions , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites , , IZC16 & IMMS7 , Sorrento, Italy , Sun, 04/07/2010 to Fri, 09/07/2010
Theoretical study of adsorption complexes in H-ZSM-5 , , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5 , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2009
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5 , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009