Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations
Authors
Keywords
-
Journal
ChemCatChem
Volume 6, Issue 7, Pages 1906-1918
Publisher
Wiley
Online
2014-06-12
DOI
10.1002/cctc.201402146
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
- 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
- Understanding the Role of Water in Aqueous Ruthenium-Catalyzed Transfer Hydrogenation of Ketones.
- (2012) Anna Pavlova et al. CHEMPHYSCHEM
- Corrigendum to “Kinetics and mechanism of olefin methylation reactions over zeolites”
- (2012) Ian M. Hill et al. JOURNAL OF CATALYSIS
- Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
- (2012) Jeroen Van der Mynsbrugge et al. JOURNAL OF CATALYSIS
- Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules
- (2012) Grégoire A. Gallet et al. Journal of Chemical Theory and Computation
- 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
- Kinetics and mechanism of olefin methylation reactions on zeolites
- (2011) Ian M. Hill et al. JOURNAL OF CATALYSIS
- Mechanistic Aspects of the Zeolite Catalyzed Methylation of Alkenes and Aromatics with Methanol: A Review
- (2011) Stian Svelle et al. TOPICS IN CATALYSIS
- In Situ FT-IR Mechanistic Investigations of the Zeolite Catalyzed Methylation of Benzene with Methanol: H-ZSM-5 versus H-beta
- (2011) Saepurahman et al. TOPICS IN CATALYSIS
- TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
- (2010) An Ghysels et al. Journal of Chemical Information and Modeling
- 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
- Adsorption of C2−C8 n-Alkanes in Zeolites
- (2010) Bart A. De Moor 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
- Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5
- (2010) Cuong M. Nguyen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
- (2009) Bart A. De Moor et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Reactivity of Surface Alkoxy Species on Acidic Zeolite Catalysts
- (2008) Wei Wang et al. ACCOUNTS OF CHEMICAL RESEARCH
- ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks
- (2008) T. Verstraelen et al. Journal of Chemical Information and Modeling
- Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
- (2008) Stian Svelle et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- 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
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started