* Ab initio modeling of heterogeneous catalysis * Zeolites and nanoporous materials * Olefin cracking and methanol-to-olefins process * Molecular dynamics simulations and free energy methods
Pieter Cnudde
FWO postdoc (EA17) +32 (0)9 264 65 62 Tech Lane Ghent Science Park, Campus Ardoyen Technologiepark 46, 9052 Zwijnaarde, Belgium Office n°027  |
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Published
2024
In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8 , , Journal of Physical Chemistry C , 128, 43, 18509-18523 , 2024 , IF: 3.3 , 82/178 [Q2]
A Minireview to Ketene Chemistry in Zeolite Catalysis , , Chinese Journal of Structural Chemistry , 43, 11, 100412 , 2024 , IF: 5.9 , 4/44[Q1]
2023
Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations , , ACS Catalysis , 13, 17, 11455-11493 , 2023 , IF: 12.9 , 22/161 [Q1]
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates , , Catalysis Science & Technology , 13, 4857-4872 , 2023 , IF: 6.177
2021
Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts , , Journal of Catalysis , 404, 594-606 , 2021 , IF: 8.047 , 18/142 [Q2]
Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations , , JACS Au (Journal of the American Chemical Society) , 1 (10), 1778–1787 , 2021
Coordination and activation of nitrous oxide by iron zeolites , , Nature Catalysis , 4, 332-340 , 2021 , IF: 40.706 , 3/163 [Q1]
Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites , , Angewandte Chemie int. Ed. , 60(18): 10016-10022 , 2021 , IF: 16.823 , 15/179 [Q1]
2020
Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NOx) Conditions , , Journal of Physical Chemistry Letters , 11, 23, 10060-10066 , 2020 , IF: 6.71
Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations , , ACS Catalysis , 10, 15, 8904-8915 , 2020 , IF: 12.221 , 12/159 [Q1]
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines , , Macromolecules , 53, 10, 3832-3846 , 2020 , IF: 5.997 , 5/87 [Q1]
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors , , JACS (Journal of the American Chemical Society) , 142 (13), 6007-6017 , 2020 , IF: 14.695 , 12/172 [Q1]
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction , , Journal of Catalysis , 388, 38-51 , 2020 , IF: 6.844 , 5/135
2019
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics , , ACS Catalysis , 9, 6320-6334 , 2019 , IF: 11.384 , 11/145 [Q1]
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]
2017
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]
B publications
2023
Dissertations
(D1) , A Fundamental Understanding of Alkene Adsorption and Cracking in Acid Zeolite Catalysts through Advanced Molecular Simulations , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 29/01/2020
(D2) , First principle kinetic study of butene cracking on H-ZSM-5 , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 2014
2022 - 2024
Modeling light olefin diffusion pathways in H-CHA during MTO conversion , , DZA Day , Leuven, Belgium , ma, 04/11/2024
Screening diffusion pathways in the MTO process with machine learning techniques , , 18th International Congress on Catalysis (ICC) , Lyon, France , zo, 14/07/2024 t/m vr, 19/07/2024
Tracking light olefin diffusion in zeolite MFI via machine learning techniques , , 9th Conference of the Federation of European Zeolite Associations (FEZA2023) , Portoroz, Slovenia , zo, 02/07/2023 t/m vr, 07/07/2023
To Hop or not to Hop? How Acid Sites Can Alter Light Olefin Diffusion in Zeolites during the MTO Process , , 20th International Zeolite Conference (IZC2022) , Valencia, Spain , zo, 03/07/2022 t/m vr, 08/07/2022
heoretical study of alkene diffusion through different small-pore zeolites , , 18th International Conference on Theoretical Aspects of Catalysis (ICTAC) , Lyon, France , ma, 13/06/2022 t/m vr, 17/06/2022
Diffusion in the MTO process: The specific role of acid sites on the transport of light olefins , , XXIIIrd Netherlands' Catalysis and Chemistry Conference (NCCC XXIII) , Noordwijkerhout, The Netherlands , ma, 09/05/2022 t/m wo, 11/05/2022
2021
How Acidity Influences Light Olefin Diffusion in H-SAPO-34 Zeolites , , 8th Conference of the Federation of European Zeolite Associations (FEZA 2021) , Online , ma, 05/07/2021 t/m vr, 09/07/2021
2019
The crucial role of carbocations in zeolite catalyzed alkene cracking , , 14th European Congress on Catalysis (EuropaCat 2019) , Aachen, Germany , zo, 18/08/2019 t/m vr, 23/08/2019
Octene cracking in acid zeolite catalysts: Insights from molecular simulations , , XXth Netherlands' Catalysis and Chemistry Conference (NCCC XX) , Noordwijkerhout, the Netherlands , ma, 04/03/2019 t/m wo, 06/03/2019
2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking , , Europacat 2017 , Florence, Italy , zo, 27/08/2017 t/m do, 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 , ma, 06/03/2017 t/m wo, 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 , ma, 24/10/2016 t/m wo, 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 , zo, 21/08/2016 t/m do, 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 , zo, 19/06/2016 t/m vr, 24/06/2016
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 , zo, 16/08/2015 t/m do, 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 , ma, 02/03/2015 t/m wo, 04/03/2015
2018
Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines , , Cecam Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications , Paris, France , wo, 11/07/2018 t/m vr, 13/07/2018
Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking , , XIXth Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , ma, 05/03/2018 t/m wo, 07/03/2018
2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , , FEARS2017 , Ghent, Belgium , wo, 15/02/2017
2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , , IAP Annual Meeting , Luik, Belgium , ma, 12/09/2016
2015
Ab initio study on the nature of intermediates in zeolite catalyzed butene cracking , , IAP Annual Meeting , Hasselt, Belgium , vr, 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 , zo, 09/08/2015 t/m vr, 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 , zo, 28/06/2015 t/m do, 02/07/2015
2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , di, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , 6th FEZA Conference 2014 , Leipzig, Germany , ma, 08/09/2014 t/m do, 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 , ma, 10/03/2014 t/m wo, 12/03/2014