Research Explorer

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Researcher

Maarten Sabbe

Publications & Research Data

Awards & Distinctions

175 Results

2025

A Critical Evaluation of the Critical Lines of Water-Hydrocarbon Systems

Gust PopelierMaarten SabbeFlorence VermeireKevin Van Geem

Acidity requirement and reaction pathway for the dehydration of 1,3-butanediol to butadiene over ZSM-22

Loïc EloiJeroen PoissonnierValentin ValtchevMaarten SabbeJoris ThybautAn Verberckmoes

Advancing ex-situ catalytic pyrolysis of polyolefin waste : characterization and machine learning-driven microkinetic modeling

Yannick UreelKevin Van GeemMaarten Sabbe

Characterization and Source Tracing of Nitrogenates and Halogens in Polyolefin Waste Pyrolysis Oils by Ultrahigh-Resolution FT-ICR MS

Gilles DosscheYannick UreelMartha L. AguileraMarvin KusenbergRyan P. RodgersMaarten SabbeKevin Van Geem

U Journal Article in Energy & Fuels

Chemical recycling : the road towards a circular carbon economy

Gilles DosscheMarvin KusenbergMiloš AuersvaldRobin John VargheseBart HommezMaarten SabbeKevin Van Geem

Compositional analysis of oxygenates and hydrocarbons in waste and virgin polyolefin pyrolysis oils by ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry

Yannick UreelMartha L. Chacón-PatiñoMarvin KusenbergAnton GinzburgRyan P. RodgersMaarten SabbeKevin Van Geem

A1 Journal Article in ENERGY & FUELS

Detailed analysis of olefins and diolefins in hydrotreated plastic waste pyrolysis oils by GC-VUV

Yannick UreelCésar PernaleteMelissa N. DunklePascal PijckeBruno da Costa MagalhaesMarvin KusenbergGeorgios BellosMaarten SabbeJoris ThybautKevin Van Geem

A1 Journal Article in WASTE MANAGEMENT

Direct conversion of 1,3-butanediol to 1,3-butadiene over ZSM-22 catalysts : influence of the Si/Al ratio

Loïc EloiJeroen PoissonnierArne De LandsheereDhanjay SharmaJaouad Al AtrachValérie RuauxValentin ValtchevMaarten SabbeJoris ThybautAn Verberckmoes

A1 Journal Article in CATALYSTS

Genesys-Cat : automatic microkinetic model generation for heterogeneous catalysis with improved Bayesian optimization

Yannick UreelLowie TommeMaarten SabbeKevin Van Geem

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

High-entropy alloy/oxide catalysts for anisole hydrodeoxygenation into sustainable aviation fuels and high-value chemicals

Arne De LandsheereMaarten SabbeJoris ThybautJeroen Lauwaert

How can active machine learning aid kinetic model generation, and why should we care?

Yannick UreelMaarten DobbelaereIstvan LengyelMaarten SabbeKevin Van Geem

Editorial material

Implementing extraction for an improved separation train for furfural and its derivatives

Ilah JoosElisabetta d'Harmant FrançoisMaarten SabbeJeriffa De ClercqJeroen Lauwaert

Microkinetic modeling of plastic waste catalytic cracking with phosphorus-modified mesoporous HZSM-5 : an iso-octane model compound study

Yannick UreelAnas Jamil AbdulrahmanOğuzhan AkinMaarten SabbeKevin Van Geem

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

One‐step electrospinning of alumina nanofibers to create a competitive esterification catalyst

Minglun LiEva LoccufierJozefien GeltmeyerTom VandevyvereVarun SinghMaarten SabbeJeroen LauwaertHilde PoelmanVladimir GalvitaDagmar D'hooge et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CERAMIC SOCIETY

The influence of mesopore architecture in hierarchical H-ZSM-5 on n-butanol dehydration

Phebe LemaireArno de ReviereDhanjay SharmaValérie RuauxJaouad Al AtrachValentin ValtchevJoris ThybautMaarten SabbeAn Verberckmoes

A2 Journal Article in ACS ENGINEERING AU

The origin of nitrogenates and halogens in polyolefin waste pyrolysis oils by ultrahigh resolution FT-ICR MS

Gilles DosscheYannick UreelMartha AguileraMarvin KusenbergRyan RodgersMaarten SabbeKevin Van Geem

The strength of combining ab initio calculations, kinetic Monte Carlo simulations and pulsed laser polymerization experiments to unravel complex radical polymerization kinetics

Yoshi MarienFernando Arturo Lugo RascónLynn TrossaertPablo Reyes IsaacuraMaarten SabbeMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Unraveling the oxidation of 1,1-dimethoxyethane : a combined experimental and kinetic modeling study

Gilles DosscheKevin De RasSamuel HartnessNicholas DeweyMeral SolmazRavi FernandesBrandon RotaveraMaarten SabbeKevin Van Geem

2024

A combined experimental and kinetic modeling study on low- and intermediate-temperature oxidation of trimethoxymethane

Gilles DosscheKevin De RasOlivier HerbinetFrédérique Battin-LeclercMaarten SabbeKevin Van Geem

A critical review of the influence of supercritical water on the pyrolysis of plastic waste : modelling approaches and process effects

Gust PopelierGilles DosscheSphurti Prakash KulkarniFlorence VermeireMaarten SabbeKevin Van Geem

A1 Journal Article in JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

A modulated study of the MgO-Ni interface in a MgO-Ni/Al2O3 catalyst for CO2 methanation

Servaas LipsYufei XieLennert D'oogheHilde PoelmanMaarten SabbeVladimir Galvita

Acidity requirement and reaction pathway for the dehydration of 1,3-butanediol to 1,3-butadiene over ZSM-22

Loïc EloiJeroen PoissonnierDhanjay SharmaMaarten SabbeJoris ThybautAn Verberckmoes

Acidity requirement and reaction pathway for the dehydration of 1,3-butanediol to butadiene over ZSM-22

Loïc EloiJeroen PoissonnierDhanjay SharmaMaarten SabbeJoris ThybautAn Verberckmoes

Active site requirements for bio-alcohol dehydration : effect of chemical structure and site proximity

Arno de ReviereJulien DevosMichiel DusselierMaarten SabbeAn Verberckmoes

A1 Journal Article in APPLIED CATALYSIS A-GENERAL

Characterization of PP and PE waste pyrolysis oils by ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry

Yannick UreelMartha L. Chacón-PatiñoMarvin KusenbergRyan P. RodgersMaarten SabbeKevin Van Geem

A1 Journal Article in ENERGY & FUELS

Detailed characterization of plastic pyrolysis oils and their contaminants by FT-ICR MS and GCxGC

Yannick UreelMarvin KusenbergMartha Chacon-PatinoRyan P. RodgersMaarten SabbeKevin Van Geem

Elucidating the effect of hydrocarbon structure and zeolite topology on the β-scission activation energy

Yannick UreelKonstantinos AlexopoulosKevin Van GeemMaarten Sabbe

Engineering the interfaces in MgO-modified Ni/Al2O3 for CO2 methanation

Yufei XieServaas LipsLennert D'oogheMaarten SabbeChristophe DetavernierHilde PoelmanVladimir Galvita

A1 Journal Article in APPLIED CATALYSIS A-GENERAL

Enhancing stability of γ-Al2O3-supported NiCu catalysts by impregnating basic oxides in the hydrodeoxygenation of anisole

Tom VandevyvereMaarten SabbeJoris ThybautJeroen Lauwaert

A1 Journal Article in CATALYSTS

Enhancing the catalytic performance of H-ZSM-5 in bio n-butanol dehydration by zeolite crystal engineering

Arno de ReviereJean-Pierre GilsonValentin ValtchevJoris ThybautMaarten SabbeAn Verberckmoes

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY

Equations of state : the critical component of supercritical water-hydrocarbon mixtures

Gust PopelierMaarten SabbeFlorence VermeireKevin Van Geem

Fast and accurate estimation of kinetic parameters for the unimolecular decomposition of 1,3-dioxetane and 1,3,5-trioxane derivatives

Gilles DosscheKevin De RasMaarten SabbeJoris ThybautKevin Van Geem

Improved approach for ab initio calculations of rate coefficients for secondary reactions in acrylate free-radical polymerization

Fernando Arturo Lugo RascónMariya EdelevaPaul Van SteenbergeMaarten Sabbe

A1 Journal Article in POLYMERS

Improving separation process design based on first principles predictions of phase-equilibria

Ilah JoosFernando Arturo Lugo RascónMaarten SabbeJeriffa De ClercqJeroen Lauwaert

Insights into radical polymerization of acrylates : DFT-guided kinetic analysis of secondary reactions

Fernando Arturo Lugo RascónMaarten SabbePaul Van SteenbergeMariya Edeleva

Kinetic modeling of plastic waste catalytic cracking over phosphorous-modified mesoporous ZSM-5 : an isooctane model compounds study

Yannick UreelAnas Jamil AbdulrahmanOğuzhan AkinMaarten SabbeKevin Van Geem

Mechanistic investigation of the methanol-to-olefins process with co-feeding via operando UV-vis spectroscopy

Phebe LemaireArno de ReviereJoris ThybautMaarten SabbeAn Verberckmoes

Mechanistic origins for the enhanced ethanol dehydration kinetics in H-ZSM-5 by cofeeding n-butanol

Arno de ReviereAn VerberckmoesMaarten Sabbe

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Cato PappijnRuben Van de VijverMaarten SabbeMarie-Françoise ReyniersGuy MarinKevin Van Geem

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling the thermochemistry of nitrogen-containing compounds via group additivity

Cato PappijnRuben Van de VijverMarie-Françoise ReyniersMaarten SabbeGuy MarinKevin Van Geem

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modulation excitation XAS : how to go deeper, while remaining at the surface?

Servaas LipsYufei XieValentijn De CosterHilde PoelmanMaarten SabbeVladimir Galvita

NiCu-based catalyst design for the hydrodeoxygenation of bio-derived model compounds

Tom VandevyvereMaarten SabbeJeroen LauwaertJoris Thybaut

Potential of (La-)NiCu catalysts for the hydrodeoxygenation of 4-(2-furanyl)-3-buten-2-one into fuels : investigation of support and La addition

Tom VandevyvereMaarten SabbeAndrey SmirnovOleg KikhtyaninDavid KubičkaJoris ThybautJeroen Lauwaert

A1 Journal Article in APPLIED CATALYSIS A-GENERAL

Predicting the effect of framework and hydrocarbon structure on the zeolite-catalyzed beta-scission

Yannick UreelKonstantinos AlexopoulosKevin Van GeemMaarten Sabbe

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Secondary reactions during acrylate radical polymerization : determining their rate coefficients

Fernando Arturo Lugo RascónMariya EdelevaPaul Van SteenbergeMaarten Sabbe

A1 Journal Article in POLYMER

Synthesis of hybrid materials containing H-ZSM-5 and CeO2 for green butadiene production

Loïc EloiGhinwa FayadJeroen PoissonnierJing MaEkaterina MakshinaBert SelsMaarten SabbeJoris ThybautAn Verberckmoes

A1 Journal Article in CATALYSIS TODAY

The effect of mesopores in platelike H-ZSM-5 zeolites in the 1-butanol dehydration reaction

Phebe LemaireArno de ReviereDhanjay SharmaValérie RuauxJaouad Al AtrachValentin ValtchevJoris ThybautMaarten SabbeAn Verberckmoes

The effect of mesopores in platelike H-ZSM-5 zeolites in the n-butanol dehydration reaction

Phebe LemaireArno de ReviereDhanjay SharmaValérie RuauxJaouad Al AtrachValentin ValtchevJoris ThybautMaarten SabbeAn Verberckmoes

UiO-66 metal-organic frameworks as aldol condensation catalyst : impact of defects, solvent, functionality on the catalytic activity and selectivity

Nour AljammalJeroen LauwaertBert BiesemansTom VandevyvereMaarten SabbePhilippe HeynderickxJoris Thybaut

A1 Journal Article in JOURNAL OF CATALYSIS

Unraveling effects of zeolite properties and feed complexity on the conversion of bio-alcohols towards olefins

Arno de ReviereAn VerberckmoesMaarten Sabbe

Unravelling ethanol dehydration mechanisms over H-ZSM-5 with insights from in-situ infrared spectroscopy

Servaas LipsPhebe LemaireArno de ReviereJona GoossensVladimir GalvitaMaarten Sabbe

2023

Ab initio group additive values for thermodynamic carbenium ion property prediction

Yannick UreelFlorence VermeireMaarten SabbeKevin Van Geem

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Acidity efffects on the NiCu catalyzed hydrodeoxygenation of 4-(2-Furyl)-3-buten-2-one

Tom VandevyvereMaarten SabbeAndrey SmirnovOleg KikhtyaninDavid KubickaJoris ThybautJeroen Lauwaert

Active machine learning for chemical engineers : a bright future lies ahead!

Yannick UreelMaarten DobbelaereYi OuyangKevin De RasMaarten SabbeGuy MarinKevin Van Geem

A1 Journal Article in ENGINEERING

Beyond group additivity : transfer learning for molecular thermochemistry prediction

Yannick UreelFlorence VermeireMaarten SabbeKevin Van Geem

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Enhancing the anisole hydrodeoxygenation activity over Ni/Nb2O5−x by tuning the oxophilicity of the support

Hadia AliTom VandevyvereJeroen LauwaertSushil Kumar KansalMaarten SabbeShunmugavel SaravanamuruganJoris Thybaut

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

First principles prediction of NRTL binary interaction parameters for furfural derivatives

Ilah JoosFernando Arturo Lugo RascónMaarten SabbeJeriffa De ClercqJeroen Lauwaert

A1 Journal Article in AICHE JOURNAL

Impact of the impregnation method of oxophilic La or Ce promoted NiCu-Al2O3 on the low-temperature hydrodeoxygenation of anisole

Tom VandevyvereMaarten SabbeJoris ThybautJeroen Lauwaert

Impact of the incipient wetness impregnation sequence during the preparation of La or Ce promoted NiCu-Al2O3 on low-temperature hydrodeoxygenation

Tom VandevyvereMaarten SabbeAlexandra BouriakovaShunmugavel SaravanamuruganJoris ThybautJeroen Lauwaert

A1 Journal Article in CATALYSIS COMMUNICATIONS

Implementing computational solvation methods to accelerate the introduction of biobased compounds

Ilah JoosFernando LugoMaarten SabbeJeriffa De ClercqJeroen Lauwaert

NiCu-based catalysts for the low-temperature hydrodeoxygenation of anisole : effect of the metal ratio on SiO2 and γ-Al2O3 supports

Tom VandevyvereMaarten SabbePedro Freitas MendesJoris ThybautJeroen Lauwaert

A2 Journal Article in GREEN CARBON

Reaction pathways in steady-state methanol-to-olefins conversion : a combined experimental and kinetic modeling assessment

Marie-Elisabeth LissensJoris ThybautMaarten SabbePedro Freitas Mendes

Steam cracking of methyl ester : a modeling study on the influence of the hydrocarbon backbone

Gust PopelierFlorence VermeireMarko DjokicRuben De BruyckerMaarten SabbeKevin Van Geem

A1 Journal Article in JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Synthesis of hybrid materials containing H-ZSM-5 and CeO2 for green butadiene production

Loïc EloiJeroen PoissonnierG. FayadE. MakshinaBert SelsMaarten SabbeJoris ThybautAn Verberckmoes

Transfer learning for data-efficient and interpretable molecular property prediction

Yannick UreelFlorence VermeireMaarten SabbeKevin Van Geem

2022

Acidity and metal ratio effects on the low temperature hydrodeoxygenation of anisole over NiCu on SiO2 and γ-Al2O3

Tom VandevyvereMaarten SabbeJoris ThybautJeroen Lauwaert

Demystifying the thermodynamics of furfural derivatives aiming at improved separation process design

Ilah JoosFernando LugoMaarten SabbeJeriffa De ClercqJeroen Lauwaert

Effect of aluminium proximity on turnover rates and selectivity for alcohol dehydration over H-ZSM-5

Arno de ReviereJ. DevosM. DusselierMaarten SabbeAn Verberckmoes

Impact of acid site concentration and temperature on the operating regime, activity and selectivity in methanol-to-olefins conversion over H-ZSM-5

Maëli LissensPedro Freitas MendesBeatriz EstevensAuguste FernandesFilipa RibeiroMaarten SabbeJoris Thybaut

A1 Journal Article in APPLIED CATALYSIS A-GENERAL

Impact of of oxophilic promotors on anisole hydrodeoxygenation over NiCu catalyst

Tom VandevyvereMaarten SabbeJoris ThybautJeroen Lauwaert

Intrinsic effect of H-ZSM-5 aluminium content on methanol-to-olefins

Maëli LissensPedro Freitas MendesBeatriz Estevens Castelo BrancoMaarten SabbeJoris Thybaut

Kinetic modeling of the dehydration of a complex bioalcohol feed : towards more rational catalyst design

Servaas LipsArno de ReviereAn VerberckmoesMaarten Sabbe

Looking inside a Ni-Fe/MgAl2O4 catalyst for methane dry reforming via Mössbauer spectroscopy and in situ QXAS

Valentijn De CosterNadadur Veeraraghavan SrinathStavros-Alexandros TheofanidisLaura PirroAntoine Van AlboomHilde PoelmanMaarten SabbeGuy MarinVladimir Galvita

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENTAL

Mechanistic investigation of n-butanol/ethanol dehydration in HZSM-5

Arno de ReviereAn VerberckmoesMaarten Sabbe

Rational design of zeolite catalysts based on a generic microkinetic model for alcohol dehydration

Arno de ReviereAn VerberckmoesMaarten Sabbe

Synthesis and characterization of hybrid materials containing H-ZSM-5 and CeO2 for the one-step dehydration of 1,3-butanediol to butadiene

Loïc EloiJeroen PoissonnierMaarten SabbeJoris ThybautAn Verberckmoes

The intricacies of the 'steady-state' regime in methanol-to-hydrocarbon experimentation over H-ZSM-5

Maëli LissensPedro Freitas MendesTingjun LeiMaarten SabbeJoris Thybaut

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

2021

A comprehensive model for the role of water and silanols in the amine catalyzed aldol reaction

Anton De VylderJeroen LauwaertMaarten SabbeMarie-Françoise ReyniersJeriffa De ClercqPascal Van Der VoortJoris Thybaut

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Connecting gas-phase computational chemistry to condensed phase kinetic modeling : the state-of-the-art

Mariya EdelevaPaul Van SteenbergeMaarten SabbeDagmar D'hooge

A1 Journal Article in POLYMERS

Dehydration of butanol towards butenes over MFI, FAU and MOR : influence of zeolite topology

Arno de ReviereDieter GunstMaarten SabbeMarie-Françoise ReyniersAn Verberckmoes

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Effect of zeolite acidity on the stable operating regime in methanol-to-olefins over H-ZSM-5

Maëli LissensPedro Freitas MendesBeatriz Estevens Castelo BrancoMaarten SabbeJoris Thybaut

Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

Tao WangJin ShaMaarten SabbePhilippe SautetMarc Pera-TitusCarine Michel

A1 Journal Article in NATURE COMMUNICATIONS

The advantages and limitations of LCF and MCR-ALS applied to QXAS data of Ni-Fe catalysts

Valentijn De CosterNadadur Veeraraghavan SrinathStavros-Alexandros TheofanidisLaura PirroHilde PoelmanMaarten SabbeGuy MarinVladimir Galvita

Towards a generic microkinetic model for the transformation of bio-alcohols towards olefins

Arno de ReviereServaas LipsAn VerberckmoesMaarten Sabbe

2020

Effect of Rh in Ni-based catalysts on sulfur impurities during methane reforming

Stavros-Alexandros TheofanidisJohannis A. Z. PieterseHilde PoelmanAlessandro LongoMaarten SabbeMirella VirginieChristophe DetavernierGuy MarinVladimir Galvita

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENTAL

Renewable butene production through dehydration reactions over nano-HZSM-5/γ-Al2O3 hybrid catalysts

Arno de ReviereTom VandevyvereMaarten SabbeAn Verberckmoes

A1 Journal Article in CATALYSTS

Simultaneous bio-olefin production through dehydration of bio-ethanol and -butanol over HZSM-5 and γ-Al2O3

Arno de ReviereDieter GunstMaarten SabbeAn Verberckmoes

Sustainable short-chain olefin production through simultaneous dehydration of mixtures of 1-butanol and ethanol over HZSM-5 and γ-Al2O3

Arno de ReviereDieter GunstMaarten SabbeAn Verberckmoes

A1 Journal Article in JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

What makes Fe-modified MgAl2O4 an active catalyst support? : Insight from X-ray Raman scattering

Alessandro LongoStavros-Alexandros TheofanidisChiara CavallariNadadur Veeraraghavan SrinathJiawei HuHilde PoelmanMaarten SabbeChristoph J. SahleGuy MarinVladimir Galvita

A1 Journal Article in ACS CATALYSIS

2019

A quantitative understanding of the water effect on the amine catalyzed aldol reaction

Anton De VylderJeroen LauwaertMaarten SabbeJeriffa De ClercqPascal Van Der VoortJoris Thybaut

Analysing big data : QXAS on Ni-Fe catalysts

Valentijn De CosterNadadur Veeraraghavan SrinathLaura PirroHilde PoelmanMaarten SabbeVladimir Galvita

Methanol-to-olefins on H-ZSM-5 : molecular quantification of the hydrocarbon pool

Maëli LissensPedro Freitas MendesMaarten SabbeJoris Thybaut

Rational design of nucleophilic amine sites via computational probing of steric and electronic effects

Anton De VylderJeroen LauwaertMaarten SabbeMarie-Françoise ReyniersJeriffa De ClercqPascal Van Der VoortJoris Thybaut

A1 Journal Article in CATALYSIS TODAY

Rational design of selective metal catalysts for alcohol amination with ammonia

Tao WangJavier Ibáñez AbadKang WangLin FangMaarten SabbeCarine MichelSébastien PaulMarc Pera-TitusPhilippe Sautet

A1 Journal Article in NATURE CATALYSIS

Renewable short-chain olefin production through dehydration reactions over nano-HZSM-5/γ-Al2O3 hybrid catalysts

Arno de ReviereTom VandevyvereMaarten SabbeAn Verberckmoes

Study of n-butanol conversion to butenes : effect of Si/Al ratio on activity, selectivity and kinetics

Dieter GunstMaarten SabbeMarie-Françoise ReyniersAn Verberckmoes

A1 Journal Article in APPLIED CATALYSIS A - GENERAL

Sustainable bio-olefin production through dehydration of bio-alcohols over nano-HZSM-5/γ-Al2O3 hybrid catalysts

Arno de ReviereT. VandevyvereDieter GunstMaarten SabbeAn Verberckmoes

2018

Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions

Ruben Van de VijverMaarten SabbeMarie-Françoise ReyniersKevin Van GeemGuy Marin

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab-Initio Derived Group Additivity Model for Intra-Molecular Hydrogen Abstraction Reactions

Pieter PlehiersRuben Van de VijverMaarten SabbeMarie-Françoise ReyniersKevin Van GeemGuy Marin

First principle study of chain termination reactions during Fischer-Tropsch Synthesis on χ-Fe5C2(010)

José Guillermo Rivera de la CruzMaarten SabbeMarie-Françoise Reyniers

A1 Journal Article in MOLECULAR CATALYSIS

First principle study on the formation of long hydrocarbon chains in Fischer-Tropsch synthesis over iron carbides

José Guillermo Rivera de la CruzMarie-Françoise ReyniersMaarten Sabbe

Methanol-to-olefins: a detailed description for the aromatic hydrocarbon pool

Maëli LissensPedro Freitas MendesMaarten SabbeJoris Thybaut

Modeling of thermodynamics of substituted toluene derivatives and benzylic radicals via group additivity

Alper InceHans-Heinrich CarstensenMaarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in AICHE JOURNAL

Rational design of supported amine organocatalysts via computational probing of steric and electronic effects

Anton De VylderJeroen LauwaertMaarten SabbeMarie-Françoise ReyniersJeriffa De ClercqPascal Van Der VoortJoris Thybaut

The aromatic hydrocarbon pool versus the alkene homologation cycle in methanol-to-olefins conversion on H-ZSM-5

Maëli LissensPedro Freitas MendesMaarten SabbeJoris Thybaut

2017

Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)

Maarten SabbeGonzalo Canduela-RodriguezJean-François JolyMarie-Françoise ReyniersGuy Marin

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Alcohols selective aminations : A DFT based micro-kinetics modelling strategy for screening the promising heterogeneous catalysts

Tao WangCarine MichelMaarten SabbeMarc Pera-TitusPhilippe Sautet

Controlling the stability of a Fe-Ni reforming catalyst : structural organization of the active components

Stavros-Alexandros TheofanidisVladimir GalvitaMaarten SabbeHilde PoelmanChristophe DetavernierGuy Marin

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENTAL

First Principle study on the adsorption of hydrocarbon chains involved in fischer-tropsch synthesis over iron carbides

José Guillermo Rivera de la CruzMaarten SabbeMarie-Françoise Reyniers

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

First principles based microkinetic modeling of methyl butanoate pyrolysis

Paschalis ParaskevasFlorence VermeireMarko DjokicMaarten SabbeMarie-Françoise ReyniersN. PapayannakosKevin Van GeemGuy Marin

Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals

Alper InceHans-Heinrich CarstensenMaarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in AICHE JOURNAL

Positive effect of Ga-promoting on the catalytic dehydrogenation of propane over a Pt catalyst

Stephanie SaerensMaarten SabbeVladimir GalvitaMarie-Françoise ReyniersGuy Marin

The positive role of hydrogen on the dehydrogenation of Propane on Pt(111)

Stephanie SaerensMaarten SabbeVladimir GalvitaEvgeniy RedekopMarie-Françoise ReyniersGuy Marin

A1 Journal Article in ACS CATALYSIS

Thiol-Michael addition in polar aprotic solvents : nucleophilic initiation or base catalysis?

Gilles DesmetMaarten SabbeDagmar D'hoogePieter EspeelSensu CelasunGuy MarinFilip Du PrezMarie-Françoise Reyniers

A1 Journal Article in POLYMER CHEMISTRY

2016

Catalytic dehydrogenation of propane on Pt catalysts: the positive effect of hydrogen co-feeding

Stephanie SaerensMaarten SabbeVladimir GalvitaMarie-Françoise ReyniersGuy Marin

Computational and kinetic study of the thiol and aza Michael addition

Gilles DesmetDagmar D'hoogeMaarten SabbeGuy MarinFilip Du PrezMarie-Françoise Reyniers

Computational Investigation of the Aminolysis of RAFT Macromolecules

Gilles DesmetDagmar D'hoogeMaarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Early stages in the formation and burning of graphene on a Pt/Mg(Al)Ox dehydrogenation catalyst: a temperature- and time-resolved study

Evgeniy RedekopStephanie SaerensVladimir GalvitaIP GonzálezMaarten SabbeV BliznukMarie-Françoise ReyniersGuy Marin

A1 Journal Article in JOURNAL OF CATALYSIS

First Principles Based Microkinetic Modelling of Methyl Butanoate Pyrolysis

Florence VermeirePaschalis ParaskevasRuben Van de VijverRuben De BruyckerMaarten SabbeMarie-Françoise ReyniersNikos PapayannakosGuy MarinKevin Van Geem

Group additive kinetic modeling for carbon-centered radical addition to oxygenates and β-Scission of oxygenates

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersNG PapayannakosGuy Marin

A1 Journal Article in AICHE JOURNAL

Positive effect of hydrogen co-feeding on the catalytic dehydrogenation of propane over Pt

Stephanie SaerensMaarten SabbeVladimir GalvitaMarie-Françoise ReyniersGuy Marin

Positive effect of hydrogen co-feeding on the catalytic dehydrogenation of propane over Pt

Stephanie SaerensMaarten SabbeVladimir GalvitaMarie-Françoise ReyniersGuy Marin

Quantitative first principles based kinetic modeling for the synthesis of well-defined macromolecular architectures

Gilles DesmetDagmar D'hoogeMaarten SabbeGuy MarinMarie-Françoise Reyniers

2015

Accessibility of Pt sites on fresh, coked, and regenerated Pt-Ga catalysts for alkane dehydrogenation: DRIFTS characterization of adsorbed CO

Evgeniy RedekopVladimir GalvitaStephanie SaerensMaarten Sabbe

Computational study and kinetic analysis of the aminolysis of thiolactones

Gilles DesmetDagmar D'hoogeMaarten SabbeGuy MarinFilip Du PrezPieter EspeelMarie-Françoise Reyniers

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Computational study of the catalytic dehydrogenation of propane on Pt and Pt3Ga catalysts

Stephanie SaerensMaarten SabbeVladimir GalvitaMarie-Françoise ReyniersGuy Marin

Computational study of the catalytic dehydrogenation of propane on Pt and Pt3Ga catalysts

Stephanie SaerensMaarten SabbeVladimir GalvitaMarie-Françoise ReyniersGuy Marin

Design of Pt-based catalysts for the catalytic dehydrogenation of propane

Stephanie SaerensMaarten SabbeMarie-Françoise ReyniersGuy Marin

DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage

Maarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in JOURNAL OF CATALYSIS

DFT-based modeling of benzene hydrogenation on Pt at industrially representative coverage

Maarten SabbeMarie-Françoise ReyniersGuy Marin

First principles based design of bimetallic catalysts for benzene hydrogenation

Gonzalo Canduela RodriguezMarie-Françoise ReyniersMaarten Sabbe

Group additive kinetics for hydrogen transfer between oxygenates

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersN papayannakosGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Kinetic study of the Aminolysis of Thiolactones

Gilles DesmetDagmar D'hoogeMaarten SabbeGuy MarinFilip Du PrezPieter EspeelMarie-Françoise Reyniers

2014

Coverage dependent kinetics of benzene hydrogenation on Pt and Pd catalysts

Maarten SabbeGonzalo Canduela RodriguezMarie-Françoise ReyniersGuy Marin

Kinetic modeling of a-hydrogen abstractions from unsaturated and saturated oxygenate compounds by hydrogen atoms

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersN PapayannakosGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by carbon-centered radicals

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersNikos PapayannakosGuy Marin

A1 Journal Article in CHEMPHYSCHEM

Periodic DFT study of benzene adsorption on Pd(100) and Pd(110) at medium and saturation coverage

Gonzalo Canduela RodriguezMaarten SabbeMarie-Françoise ReyniersJean-François JolyGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Pt-based bimetallic catalysts for alkane dehydrogenation: structural, spectroscopic, and kinetic characterization

Evgeniy RedekopVladimir GalvitaHilde PoelmanVitaliy BliznukChristophe DetavernierStephanie SaerensMaarten SabbeMarie-Françoise ReyniersGuy Marin

Structural, spectroscopic, and kinetic characterization of Pt-based bimetallic catalysts for alkane dehydrogenation

Vladimir GalvitaEvgeniy RedekopHilde PoelmanV. BliznukChristophe DetavernierStephanie SaerensMaarten SabbeMarie-Françoise ReyniersGuy Marin

Thermodynamic study of benzene and hydrogen coadsorption on Pd(111)

Gonzalo Canduela RodriguezMaarten SabbeMarie-Françoise ReyniersJean-François JolyGuy Marin

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2013

Ab initio based micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage

Gonzalo Canduela RodriguezMaarten SabbeMarie-Françoise ReyniersJ-F JolyGuy Marin

Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study

Maarten SabbeLucia Lain AmadorMarie-Françoise ReyniersGuy Marin

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Group additive values for the gas phase standard enthalpy of formation, entropy and heat capacity of oxygenates

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersN PapayannakosGuy Marin

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Group additivity for the thermochemistry and H-abstraction kinetics of oxygenates

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersN PapayannakosGuy Marin

Micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage

Gonzalo Canduela RodriguezMaarten SabbeMarie-Françoise ReyniersJ-F JolyGuy Marin

Multi-scale modeling of benzene hydrogenation on Pd(111)

Gonzalo Canduela RodriguezMaarten SabbeJ-F JolyMarie-Françoise ReyniersGuy Marin

Rate coefficient calculation rules for cyclic hydrocarbons: additions to double bonds (Plenary Lecture)

Hans-Heinrich CarstensenMaarten SabbeMarie-Françoise ReyniersGuy Marin

Reaction path and coverage effects analysis of benzene hydrogenation on Pd(111)

Gonzalo Canduela RodriguezMaarten SabbeJ-F JolyMarie-Françoise ReyniersGuy Marin

2012

A comprehensive study of methyl decanoate pyrolysis

Steven PylKevin Van GeemPhilip PuimègeMaarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in ENERGY

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

Maarten SabbeMarie-Françoise ReyniersKarsten Reuter

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Kinetics of alpha hydrogen abstractions in thiols, sulfides and thiocarbonyl compounds

Aäron VandeputteMaarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2011

Benzene hydrogenation on Pt3M bimetallic catalysts : a first principles study

Maarten SabbeGonzalo Canduela RodriguezLucia Lain AmadorMarie-Françoise ReyniersGuy Marin

Benzene hydrogenation on Pt3M bimetallic catalysts: first principles based reactivity descriptors

Maarten SabbeLucia Lain AmadorMarie-Françoise ReyniersGuy Marin

First principle-based simulation of ethane steam cracking

Maarten SabbeKevin Van GeemMarie-Françoise ReyniersGuy Marin

A1 Journal Article in AICHE JOURNAL

Group additive modeling of biodiesel pyrolysis: methyldecanoate case study

Kevin Van GeemSteven PylMaarten SabbeZhiming ZhouMarie-Françoise ReyniersGuy Marin

Modeling the gas-phase thermochemistry of organosulfur compounds

Aäron VandeputteMaarten SabbeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Modeling the pyrolysis of methyldecenoate and methyldecanoate

Kevin Van GeemSteven PylNick VandewieleMaarten SabbeZhiming ZhouMarie-Françoise ReyniersGuy Marin

Multi-scale modeling of benzene hydrogenation on Pd-based bimetallic catalysts

Gonzalo Canduela RodriguezMaarten SabbeMarie-Françoise ReyniersJean-François JolyGuy Marin

Steam cracking of renewable feedstock: ab initio based modeling of thermochemistry

Paschalis ParaskevasMaarten SabbeMarie-Françoise ReyniersN PapayannakosGuy Marin

2010

Ab initio based kinetic modeling for the simulation of industrial chemical processes: steam cracking of ethane/propane/butane mixtures

Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors

Maarten SabbeMarie-Françoise ReyniersMichel WaroquierGuy Marin

A1 Journal Article in CHEMPHYSCHEM

Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersMichel WaroquierGuy Marin

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2009

Ab initio based kinetic modeling for the simulation of industrial chemical processes

Maarten SabbeGuy MarinMarie-Françoise Reyniers

First principles based simulations of steam cracking of ethane/propane and ethane/butane mixtures

Maarten SabbeKevin Van GeemMarie-Françoise ReyniersGuy Marin

Hydrogen abstraction from hydrocarbons: modeling of activation energies and pre-exponential factors

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersGuy Marin

Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersMichel WaroquierGuy Marin

2008

Ab initio modelling of steam cracking

Maarten SabbeKevin Van GeemMarie-Françoise ReyniersGuy Marin

Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors

Maarten SabbeMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in CHEMPHYSCHEM

First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals

Maarten SabbeF DE VLEESCHOUWERMarie-Françoise ReyniersMichel WaroquierGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

First principles based simulations of of steam cracking of light hydrocarbons

Kevin Van GeemMaarten SabbeMarie-Françoise ReyniersGuy Marin

2007

Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values

Maarten SabbeF De VleeschouwerVeronique Van SpeybroeckMichel WaroquierMarie-Françoise ReyniersGuy Marin

Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons

Aäron VandeputteMaarten SabbeMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

2006

Ab initio rate coefficients for hydrogen abstraction reactions

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

2005

Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals

Maarten SabbeMark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A