Confinement effects in methanol to olefins catalysed by zeolites: A computational review

Direct observation of methylcyclopentenyl cations (MCP+) and olefin generation in methanol conversion over TON zeolite

(2016) Jinbang Wang et al.   Catalysis Science & Technology

The formation and degradation of active species during methanol conversion over protonated zeotype catalysts

(2015) U. Olsbye et al.   CHEMICAL SOCIETY REVIEWS

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

(2015) Marius Westgård Erichsen et al.   JOURNAL OF CATALYSIS

Methanol to Olefins (MTO): From Fundamentals to Commercialization

(2015) Peng Tian et al.   ACS Catalysis

Similarities and differences between aromatic-based and olefin-based cycles in H-SAPO-34 and H-SSZ-13 for methanol-to-olefins conversion: insights from energetic span model

(2015) Chuan-Ming Wang et al.   Catalysis Science & Technology

Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

(2014) Jeroen Van der Mynsbrugge et al.   ChemCatChem

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

(2014) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

New Insight into the Hydrocarbon-Pool Chemistry of the Methanol-to-Olefins Conversion over Zeolite H-ZSM-5 from GC-MS, Solid-State NMR Spectroscopy, and DFT Calculations

(2014) Chao Wang  et al.   CHEMISTRY-A EUROPEAN JOURNAL

A route to form initial hydrocarbon pool species in methanol conversion to olefins over zeolites

(2014) Junfen Li et al.   JOURNAL OF CATALYSIS

Cavity Controls the Selectivity: Insights of Confinement Effects on MTO Reaction

(2014) Jinzhe Li et al.   ACS Catalysis

Understanding the Early Stages of the Methanol-to-Olefin Conversion on H-SAPO-34

(2014) Weili Dai et al.   ACS Catalysis

Verification of the dual cycle mechanism for methanol-to-olefin conversion in HSAPO-34: a methylbenzene-based cycle from DFT calculations

(2014) Chuan-Ming Wang et al.   Catalysis Science & Technology

Direct Observation of Cyclic Carbenium Ions and Their Role in the Catalytic Cycle of the Methanol-to-Olefin Reaction over Chabazite Zeolites

(2013) Shutao Xu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI

(2013) German Sastre   CATALYSIS TODAY

Enthalpy and Entropy Barriers Explain the Effects of Topology on the Kinetics of Zeolite-Catalyzed Reactions

(2013) Jeroen Van der Mynsbrugge et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2013) Karen Hemelsoet et al.   CHEMPHYSCHEM

Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?

(2013) Chuan-Ming Wang et al.   JOURNAL OF CATALYSIS

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

(2013) Kristof De Wispelaere et al.   JOURNAL OF CATALYSIS

Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5

(2013) Samuel L. C. Moors et al.   ACS Catalysis

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

Simulating the properties of small pore silicazeolites using interatomic potentials

(2012) Aldo F. Combariza et al.   CHEMICAL SOCIETY REVIEWS

Unit cell expansion upon coke formation in a SAPO-34 catalyst: A combined experimental and computational study

(2012) Mahsa Zokaie et al.   MICROPOROUS AND MESOPOROUS 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

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

Diffusion of C2H6 and C2H4 in DDR Zeolite

(2011) Adam Vidoni et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Observation of Heptamethylbenzenium Cation over SAPO-Type Molecular Sieve DNL-6 under Real MTO Conversion Conditions

(2011) Jinzhe Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) Stian Svelle et al.   TOPICS IN CATALYSIS

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 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

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

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

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

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

Propane/Propylene Diffusion in Zeolites: Framework Dynamics

(2009) Aldo F. Combariza et al.   Journal of Physical Chemistry C

Silicoaluminophosphate Molecular Sieves STA-7 and STA-14 and Their Structure-Dependent Catalytic Performance in the Conversion of Methanol to Olefins

(2009) Maria Castro et al.   Journal of Physical Chemistry C

Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study

(2009) T. Maihom et al.   Journal of Physical Chemistry C

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

Effects of cage shape and size of 8-membered ring molecular sieves on their deactivation in methanol-to-olefin (MTO) reactions

(2008) Ji Won Park et al.   APPLIED CATALYSIS A-GENERAL

Methanol Adsorption in Isomorphously Substituted AlPO-34 Clusters and Periodic Density Functional Theory Calculations

(2008) Lihua Kang et al.   Journal of Physical Chemistry C