Research Explorer

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Researcher

Kristof De Wispelaere

Awards & Distinctions

49 Results

2020

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

I. Lezcano-GonzalezE. CampbellAlexander HoffmanMassimo BocusI. V. SazanovichM. TowrieM. Agote-AranE. K. GibsonA. GreenawayKristof De Wispelaere et al.

A1 Journal Article in NATURE MATERIALS

Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations

Stefan A. F. NastasePieter CnuddeLouis VanduyfhuysKristof De WispelaereVeronique Van SpeybroeckC. Richard A. CatlowAndrew J. Logsdail

A1 Journal Article in ACS CATALYSIS

2019

A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Simon BailleulIrina YarulinaAlexander HoffmanAbhay DokaniaEdy Abou-HamadAbhishek Dutta ChowdhuryGiovanni PietersJulianna HajekKristof De WispelaereMichel Waroquier et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Collective action of water molecules in zeolite dealumination

Malte NielsenAnders HafreagerRasmus Yding BrogaardKristof De WispelaereHanne FalsigPablo BeatoVeronique Van SpeybroeckStian Svelle

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics

Adrian RamirezAbhishek Dutta ChowdhuryAbhay DokaniaPieter CnuddeMustafa CaglayanIrina YarulinaEdy Abou-HamadLieven GeversSamy Ould-ChikhKristof De Wispelaere et al.

A1 Journal Article in ACS CATALYSIS

Ethene dimerization on zeolite-hosted Ni ions : reversible mobilization of the active site

Rasmus Yding BrogaardMustafa KømurcuMichael Martin DyballaAlexandru BotanVeronique Van SpeybroeckUnni OlsbyeKristof De Wispelaere

A1 Journal Article in ACS CATALYSIS

2018

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Pieter CnuddeKristof De WispelaereLouis VanduyfhuysRuben DemuynckJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Julianna HajekChiara CaratelliRuben DemuynckKristof De WispelaereLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMICAL SCIENCE

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Irina YarulinaKristof De WispelaereSimon BailleulJoris GoetzeMike RadersmaEdy Abou-HamadIna VollmerMaarten GoestenBrahim MezariEmiel J. M. Hensen et al.

A1 Journal Article in NATURE CHEMISTRY

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Irina YarulinaKristof De WispelaereSimon BailleulJoris GoetzeMike RadersmaEdy Abou-HamadIna VollmerMaarten GoestenBrahim MezariEmiel J. M. Hensen et al.

2017

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts : evidence of parallel reaction paths to toluene and diphenylmethane

Juan S Martinez-EspinKristof De WispelaereMarius Westgard ErichsenStian SvelleTon VW JanssensVeronique Van SpeybroeckPablo BeatoUnni Olsbye

A1 Journal Article in JOURNAL OF CATALYSIS

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”

An GhyselsSamuel MoorsKaren HemelsoetKristof De WispelaereMichel WaroquierGerman SastreVeronique Van Speybroeck

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Pieter CnuddeKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Entropy contributions to transition state modeling

Kristof De WispelaereLouis VanduyfhuysVeronique Van Speybroeck

Bookchapter in Modelling and simulation in the science of micro- and Meso-Porous materials

Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5

Juan S. Martínez-EspínKristof De WispelaereTon V. W. JanssensStian SvelleKarl Petter LillerudPablo BeatoVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in ACS CATALYSIS

Theoretical tool box for a better catalytic understanding

Michel WaroquierKristof De WispelaereJulianna HajekSven RoggeJeroen Van der MynsbruggeVeronique Van Speybroeck

Bookchapter in Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection

2016

Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy

Kristof De WispelaereCaterina S WondergemBernd EnsingKaren HemelsoetEvert Jan MeijerBert M WeckhuysenVeronique Van SpeybroeckJavier Ruiz-Martinez

A1 Journal Article in ACS CATALYSIS

On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K

Julianna HajekJeroen Van der MynsbruggeKristof De WispelaerePieter CnuddeLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium

Irina YarulinaSimon BailleulAlexey PustovarenkoJavier Ruiz MartinezKristof De WispelaereJulianna HajekBert M. WeckhuysenKlaartje HoubenMarc BaldusVeronique Van Speybroeck et al.

A1 Journal Article in ChemCatChem

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Kristof De WispelaereSimon BailleulVeronique Van Speybroeck

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

2015

Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process

Kristof De WispelaereVeronique Van Speybroeck

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

Kristof De WispelaereB EnsingAn GhyselsEJ MeijerVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques

Kristof De WispelaereB EnsingAn GhyselsEJ MeijerVeronique Van Speybroeck

How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Marius Westgård ErichsenKristof De WispelaereKaren HemelsoetSamuel MoorsThomas DeconinckMichel WaroquierStian SvelleVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in JOURNAL OF CATALYSIS

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

An GhyselsSamuel MoorsKaren HemelsoetKristof De WispelaereMichel WaroquierGerman SastreVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

2014

Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5

Thomas DeconinckKristof De WispelaereJeroen Van der MynsbruggeSamuel MoorsM Westgård ErichsenS SvelleU OlsbyeKaren HemelsoetVeronique Van Speybroeck

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

Veronique Van SpeybroeckKristof De WispelaereJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetMichel Waroquier

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

First-principle kinetic study of butene cracking on H-ZSM-5

Pieter CnuddeJeroen Van der MynsbruggeKristof De WispelaereKaren HemelsoetVeronique Van Speybroeck

Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations

Jeroen Van der MynsbruggeSamuel MoorsKristof De WispelaereVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations

Tom Van Den HeedeKristof De WispelaereJeroen Van der MynsbruggeI Lezcano-GonzalezA BaeleBM WeckhuysenVeronique Van SpeybroeckKaren Hemelsoet

2013

Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations

Karen HemelsoetQingyun QianThierry De MeyerKristof De WispelaereBart De SterckBert M WeckhuysenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsMichel WaroquierVeronique Van Speybroeck

Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations

Veronique Van SpeybroeckKaren HemelsoetKristof De WispelaereQingyun QianJeroen Van der MynsbruggeBart De SterckBM WeckhuysenMichel Waroquier

A1 Journal Article in CHEMCATCHEM

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

Samuel MoorsKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics

Karen HemelsoetQingyun QianKristof De WispelaereThierry De MeyerAndy Van Yperen-De DeyneMichel WaroquierBert M WeckhuysenVeronique Van Speybroeck

Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment

Karen HemelsoetJeroen Van der MynsbruggeKristof De WispelaereMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

2012

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

Veronique Van SpeybroeckKaren HemelsoetKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierQ QianBM Weckhuysen

Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study

Karen HemelsoetQ QianKristof De WispelaereMichel WaroquierBM WeckhuysenVeronique Van Speybroeck

2011

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

Karen HemelsoetAn GhyselsDavide MoresKristof De WispelaereVeronique Van SpeybroeckBert M WeckhuysenMichel Waroquier

Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

Kristof De WispelaereJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process

Kristof De WispelaereJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

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

Karen HemelsoetAn GhyselsDavide MoresKristof De WispelaereVeronique Van SpeybroeckBert M WeckhuysenMichel Waroquier

A1 Journal Article in CATALYSIS TODAY

Investigation of confinement effects on zeolite-catalyzed methylation reactions

Jeroen Van der MynsbruggeKristof De WispelaereJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck