Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

Towards Oil Independence Through Renewable Methanol Chemistry

(2012) George A. Olah   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

X-ray Imaging of Zeolite Particles at the Nanoscale: Influence of Steaming on the State of Aluminum and the Methanol-To-Olefin Reaction

(2012) Luis R. Aramburo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Watching the Methanol-to-Olefin Process with Time- and Space-Resolved High-Energy Operando X-ray Diffraction

(2012) David S. Wragg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity

(2012) Unni Olsbye et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

(2012) Veronique Van Speybroeck et al.   ChemCatChem

Generation of diamondoid hydrocarbons as confined compounds in SAPO-34 catalyst in the conversion of methanol

(2012) Yingxu Wei et al.   CHEMICAL COMMUNICATIONS

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai et al.   Journal of Physical Chemistry C

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

(2012) Jeroen Van der Mynsbrugge et al.   Journal of Physical Chemistry C

Synthesis Design and Structure of a Multipore Zeolite with Interconnected 12- and 10-MR Channels

(2012) Manuel Moliner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical insight into the minor role of paring mechanism in the methanol-to-olefins conversion within HSAPO-34 catalyst

(2012) Chuan-Ming Wang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

A methanol to olefins review: Diffusion, coke formation and deactivation on SAPO type catalysts

(2012) D. Chen et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Heterogeneities of individual catalyst particles in space and time as monitored by spectroscopy

(2012) Inge L. C. Buurmans et al.   Nature Chemistry

Structure and catalytic properties of the most complex intergrown zeolite ITQ-39 determined by electron crystallography

(2012) Tom Willhammar et al.   Nature Chemistry

Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons

(2012) Samia Ilias et al.   ACS Catalysis

Zeolitic Materials with Hierarchical Porous Structures

(2011) Sofia Lopez-Orozco et al.   ADVANCED MATERIALS

Evidence for a “Carbene-like” Intermediate during the Reaction of Methoxy Species with Light Alkenes on H-ZSM-5

(2011) Hiroshi Yamazaki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unexpected methanol-to-olefin conversion activity of low-silica aluminophosphate molecular sieves

(2011) Weili Dai et al.   CATALYSIS COMMUNICATIONS

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

(2011) Karen Hemelsoet et al.   CATALYSIS TODAY

Comparative study of MTO conversion over SAPO-34, H-ZSM-5 and H-ZSM-22: Correlating catalytic performance and reaction mechanism to zeolite topology

(2011) Jinzhe Li et al.   CATALYSIS TODAY

How defects and crystal morphology control the effects of desilication

(2011) Stian Svelle et al.   CATALYSIS TODAY

Fate of Brønsted Acid Sites and Benzene-Based Carbenium Ions During Methanol-to-Olefin Conversion on SAPO-34

(2011) Weili Dai et al.   ChemCatChem

Direct observation of hexamethylbenzenium radical cations generated during zeolite methanol-to-olefin catalysis: an ESR study

(2011) Sun Jung Kim et al.   CHEMICAL COMMUNICATIONS

Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H-SAPO-34

(2011) Karen Hemelsoet et al.   CHEMISTRY-A EUROPEAN JOURNAL

Coke Formation during the Methanol-to-Olefin Conversion: In Situ Microspectroscopy on Individual H-ZSM-5 Crystals with Different Brønsted Acidity

(2011) Davide Mores et al.   CHEMISTRY-A EUROPEAN JOURNAL

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

(2011) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

Structure–deactivation relationship for ZSM-5 catalysts governed by framework defects

(2011) Katia Barbera et al.   JOURNAL OF CATALYSIS

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

(2011) Bart A. De Moor et al.   Journal of Chemical Theory and Computation

Enhanced Catalyst Performance of Zeolite SSZ-13 in the Methanol to Olefin Reaction after Neutron Irradiation

(2011) Linn Sommer et al.   Journal of Physical Chemistry C

Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5

(2011) Cuong M. Nguyen et al.   Journal of Physical Chemistry C

A New Aluminosilicate Molecular Sieve with a System of Pores between Those of ZSM-5 and Beta Zeolite

(2011) Manuel Moliner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

FTIR and 27Al MAS NMR analysis of the effect of framework Al- and Si-defects in micro- and micro-mesoporous H-ZSM-5 on conversion of methanol to hydrocarbons

(2011) Petr Sazama et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Core–shell H-ZSM-5/silicalite-1 composites: Brønsted acidity and catalyst deactivation at the individual particle level

(2011) Davide Mores et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic Aspects of the Zeolite Catalyzed Methylation of Alkenes and Aromatics with Methanol: A Review

(2011) Stian Svelle et al.   TOPICS IN CATALYSIS

Radical Species Detection and Their Nature Evolution with Catalyst Deactivation in the Ethanol-to-Hydrocarbon Reaction over HZSM-5 Zeolite

(2011) F. Ferreira Madeira et al.   ACS Catalysis

Methanol-to-Olefin Conversion on Silicoaluminophosphate Catalysts: Effect of Brønsted Acid Sites and Framework Structures

(2011) Weili Dai et al.   ACS Catalysis

Shape Selectivity in the Conversion of Methanol to Hydrocarbons: The Catalytic Performance of One-Dimensional 10-Ring Zeolites: ZSM-22, ZSM-23, ZSM-48, and EU-1

(2011) Shewangizaw Teketel et al.   ACS Catalysis

Shape selective methanol to olefins over highly thermostable DDR catalysts

(2010) Yasukazu Kumita et al.   APPLIED CATALYSIS A-GENERAL

A computational study of methanol-to-hydrocarbon conversion — Towards the design of a low-barrier process

(2010) Bun Chan et al.   CANADIAN JOURNAL OF CHEMISTRY

Catalytic Cracking of Lower-Valued Hydrocarbons for Producing Light Olefins

(2010) Yong-Ki Park et al.   CATALYSIS SURVEYS FROM ASIA

Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5

(2010) David Lesthaeghe et al.   ChemCatChem

Infrared and Raman imaging of heterogeneous catalysts

(2010) Eli Stavitski et al.   CHEMICAL SOCIETY REVIEWS

Organotemplate-Free Syntheses of ZSM-34 Zeolite and Its Heteroatom-Substituted Analogues with Good Catalytic Performance

(2010) Lin Zhang et al.   CHEMISTRY OF MATERIALS

Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles

(2010) Chuan-Ming Wang et al.   JOURNAL OF CATALYSIS

Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion

(2010) Matthias Vandichel et al.   JOURNAL OF CATALYSIS

Methanol to hydrocarbons over large cavity zeolites: Toward a unified description of catalyst deactivation and the reaction mechanism

(2010) Morten Bjørgen et al.   JOURNAL OF CATALYSIS

Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram

(2010) L. Benco et al.   JOURNAL OF CATALYSIS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanistic Proposal for the Zeolite Catalyzed Methylation of Aromatic Compounds

(2010) Stian Svelle et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites

(2010) Aldo F. Combariza et al.   Journal of Physical Chemistry C

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

(2010) Veronique Van Speybroeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mesopore formation in zeolite H-SSZ-13 by desilication with NaOH

(2010) Linn Sommer et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Selectivity control through fundamental mechanistic insight in the conversion of methanol to hydrocarbons over zeolites

(2010) Shewangizaw Teketel et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Flexibility of ideal zeolite frameworks

(2010) V. Kapko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34

(2010) Katsuki Suzuki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conversion of methanol over 10-ring zeolites with differing volumes at channel intersections: comparison of TNU-9, IM-5, ZSM-11 and ZSM-5

(2010) Francesca Bleken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical Imaging of Spatial Heterogeneities in Catalytic Solids at Different Length and Time Scales

(2009) Bert M. Weckhuysen   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The mechanisms of ethene and propene formation from methanol over high silica H-ZSM-5 and H-beta

(2009) Morten Bjørgen et al.   CATALYSIS TODAY

The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-Type Catalyst: A Molecular Modeling Study

(2009) Karen Hemelsoet et al.   ChemCatChem

Periodic DFT Calculation of the Energy of Ammonia Adsorption on Zeolite Brønsted Acid Sites to Support the Ammonia IRMS–TPD Experiment

(2009) Katsuki Suzuki et al.   CHEMISTRY LETTERS

Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion

(2009) David Lesthaeghe et al.   CHEMISTRY-A EUROPEAN JOURNAL

SAPO-34 methanol-to-olefin catalysts under working conditions: A combined in situ powder X-ray diffraction, mass spectrometry and Raman study

(2009) David S. Wragg et al.   JOURNAL OF CATALYSIS

Product shape selectivity dominates the Methanol-to-Olefins (MTO) reaction over H-SAPO-34 catalysts

(2009) Bart P.C. Hereijgers et al.   JOURNAL OF CATALYSIS

Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling

(2009) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism

(2009) Chuan-Ming Wang et al.   Journal of Physical Chemistry C

Periodic Density Functional Calculation on the Brønsted Acidity of Modified Y-Type Zeolite

(2009) Katsuki Suzuki et al.   Journal of Physical Chemistry C

Consequences of Acid Strength for Isomerization and Elimination Catalysis on Solid Acids

(2009) Josef Macht et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A comment on the flexibility of framework in molecular dynamics simulations of zeolites

(2009) Pierfranco Demontis et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Empirically corrected DFT and semi-empirical methods for non-bonding interactions

(2009) Michael E. Foster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Effect of Acid Strength on the Conversion of Methanol to Olefins Over Acidic Microporous Catalysts with the CHA Topology

(2009) Francesca Bleken et al.   TOPICS IN CATALYSIS

Reactivity of Surface Alkoxy Species on Acidic Zeolite Catalysts

(2008) Wei Wang et al.   ACCOUNTS OF CHEMICAL RESEARCH

In Situ Synchrotron-Based IR Microspectroscopy To Study Catalytic Reactions in Zeolite Crystals

(2008) Eli Stavitski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment

(2008) David M. McCann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Methanol to gasoline over zeolite H-ZSM-5: Improved catalyst performance by treatment with NaOH

(2008) Morten Bjørgen et al.   APPLIED CATALYSIS A-GENERAL

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Space- and Time-Resolved In-situ Spectroscopy on the Coke Formation in Molecular Sieves: Methanol-to-Olefin Conversion over H-ZSM-5 and H-SAPO-34

(2008) Davide Mores et al.   CHEMISTRY-A EUROPEAN JOURNAL

Selective production of propylene from methanol: Mesoporosity development in high silica HZSM-5

(2008) C MEI et al.   JOURNAL OF CATALYSIS

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

(2008) A. Ghysels et al.   Journal of Chemical Theory and Computation

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations

(2008) Stepan Sklenak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS