Catalytic Conversion of LPG to High-Value Aromatics: The Current State of the Art and Future Predictions
|
journal
|
January 1998 |
Monomolecular Conversion of Light Alkanes over H-ZSM-5
|
journal
|
December 1995 |
Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts
|
journal
|
February 2008 |
Transformation of Lower Alkanes into Aromatic Hydrocarbons over ZSM-5 Zeolites
|
journal
|
August 1992 |
Kinetic modeling of propane aromatization reaction over HZSM-5 and GaHZSM-5
|
journal
|
February 1995 |
The Chemical State of Gallium in Working Alkane Dehydrocyclodimerization Catalysts. In situ Gallium K-Edge X-Ray Absorption Spectroscopy
|
journal
|
March 1993 |
On two alternative mechanisms of ethane activation over ZSM-5 zeolite modified by Zn2+ and Ga1+ cations
|
journal
|
January 2005 |
Correlations between Dispersion, Acidity, Reducibility, and Propane Aromatization Activity of Gallium Species Supported on HZSM5 Zeolites
|
journal
|
March 2010 |
Characterization and reactivity of Ga+ and GaO+ cations in zeolite ZSM-5
|
journal
|
April 2006 |
Organometallic model complexes elucidate the active gallium species in alkane dehydrogenation catalysts based on ligand effects in Ga K-edge XANES
|
journal
|
January 2016 |
A comprehensive density functional theory study of ethane dehydrogenation over reduced extra-framework gallium species in ZSM-5 zeolite
|
journal
|
May 2006 |
A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites
|
journal
|
February 2006 |
High ethane dehydrogenation activity of [GaH]2+Al pair sites in Ga/H-[Al]ZSM-5: A DFT thermochemical analysis of the catalytic sites under reaction conditions
|
journal
|
March 2007 |
Dehydrogenation of Light Alkanes over Isolated Gallyl Ions in Ga/ZSM-5 Zeolites
|
journal
|
September 2007 |
Quantum chemical calculation of the catalytic reaction of ethane dehydrogenation on gallium oxide-hydroxide binuclear clusters in oxidized GaO/ZSM-5 zeolite
|
journal
|
September 2009 |
Cluster Model DFT Study of CO Adsorption to Gallium Ions in Ga/HZSM-5
|
journal
|
March 2008 |
The roles of gallium hydride and Brønsted acidity in light alkane dehydrogenation mechanisms using Ga-exchanged HZSM-5 catalysts: A DFT pathway analysis
|
journal
|
July 2005 |
Effect of the Zeolite Cavity on the Mechanism of Dehydrogenation of Light Alkanes over Gallium-Containing Zeolites
- Pereira, Marcio Soares; da Silva, Alexander Martins; Nascimento, Marco Antonio Chaer
-
The Journal of Physical Chemistry C, Vol. 115, Issue 20, p. 10104-10113
https://doi.org/10.1021/jp201107x
|
journal
|
April 2011 |
Theoretical Study on the Dehydrogenation Reaction of Alkanes Catalyzed by Zeolites Containing Nonframework Gallium Species
|
journal
|
February 2006 |
Ethane conversion: Kinetic evidence for the competition of consecutive steps for the same active centre
|
journal
|
April 1997 |
Density functional theory studies of nitrous oxide adsorption and decomposition on Ga-ZSM-5
|
journal
|
January 2007 |
Water-Promoted Hydrocarbon Activation Catalyzed by Binuclear Gallium Sites in ZSM-5 Zeolite
|
journal
|
September 2007 |
Effects of pretreatments on state of gallium and aromatization activity of gallium/ZSM-5 catalysts
|
journal
|
May 1992 |
Identity and chemical function of gallium species inferred from microkinetic modeling studies of propane aromatization over Ga/HZSM-5 catalysts
|
journal
|
May 2010 |
Structure−Reactivity Relationship for Catalytic Activity of Gallium Oxide and Sulfide Clusters in Zeolite
|
journal
|
February 2009 |
Self-organization of extraframework cations in zeolites
- Pidko, Evgeny A.; Hensen, Emiel J. M.; van Santen, Rutger A.
-
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 468, Issue 2143
https://doi.org/10.1098/rspa.2012.0057
|
journal
|
March 2012 |
Non-localized charge compensation in zeolites: A periodic DFT study of cationic gallium-oxide clusters in mordenite
|
journal
|
April 2008 |
Multinuclear gallium-oxide cations in high-silica zeolites
|
journal
|
January 2009 |
Ethylene adsorption and transformation on zeolite Ga+/ZSM-5
|
journal
|
February 2015 |
Adsorption properties of oxidized gallium-modified zeolite ZSM-5 from diffuse reflectance IR and quantum-chemical data: 1. Interaction with hydrogen and ethane
|
journal
|
September 2007 |
Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5
|
journal
|
February 2000 |
Mechanisms of Hydrogen Exchange of Methane with H-Zeolite Y: An ab Initio Embedded Cluster Study
|
journal
|
June 2000 |
Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5
|
journal
|
September 2008 |
Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites
|
journal
|
August 2018 |
The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis
|
journal
|
August 2011 |
Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies
|
journal
|
January 2015 |
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n -Butane in Brønsted Acidic Zeolites
|
journal
|
March 2017 |
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI
|
journal
|
June 2013 |
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
|
journal
|
May 2011 |
Computational Study of p -Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H-BEA
|
journal
|
September 2014 |
Crystal Structure of Dehydrated CsZSM-5 (5.8Al): Evidence for Nonrandom Aluminum Distribution †
|
journal
|
May 2000 |
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol
|
journal
|
July 2012 |
Advances in methods and algorithms in a modern quantum chemistry program package
|
journal
|
January 2006 |
Efficient exploration of reaction paths via a freezing string method
|
journal
|
December 2011 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
|
journal
|
January 2008 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
|
journal
|
April 2017 |
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
|
journal
|
January 2017 |
Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA
|
journal
|
July 2016 |
Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose
|
journal
|
April 2014 |
Natural bond Orbitals and Extensions of Localized Bonding Concepts
|
journal
|
January 2001 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
|
journal
|
September 2014 |
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
|
journal
|
March 2011 |
Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes
|
journal
|
October 2013 |
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
|
journal
|
July 2012 |
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n -Alkanes on Brønsted Acid Sites in Zeolites
|
journal
|
May 2015 |
A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles: Energetic span, a refinement of everyday thinking
|
journal
|
April 2012 |
How to Conceptualize Catalytic Cycles? The Energetic Span Model
|
journal
|
February 2011 |
“Turning Over” Definitions in Catalytic Cycles
|
journal
|
November 2012 |
A Combined Kinetic−Quantum Mechanical Model for Assessment of Catalytic Cycles: Application to Cross-Coupling and Heck Reactions
|
journal
|
March 2006 |
Activation of Small Alkanes in Ga-Exchanged Zeolites: A Quantum Chemical Study of Ethane Dehydrogenation
|
journal
|
March 2000 |
On catalyst activation and reaction mechanisms in propane aromatization on Ga/HZSM5 catalysts
|
journal
|
September 2012 |
The Nature of the Chemical Bond. iv. the Energy of Single Bonds and the Relative Electronegativity of Atoms
|
journal
|
September 1932 |
Effects of Si/Al Ratio on the Distribution of Framework Al and on the Rates of Alkane Monomolecular Cracking and Dehydrogenation in H-MFI
|
journal
|
December 2013 |
Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites
|
journal
|
February 2009 |
Different Efficiency of Zn 2+ and ZnO Species for Methane Activation on Zn-Modified Zeolite
|
journal
|
February 2017 |
Competitive pathways of methane activation on Zn 2+ -modified ZSM-5 zeolite: H/D hydrogen exchange with Brønsted acid sites versus dissociative adsorption to form Zn-methyl species
|
journal
|
January 2016 |
Methane Activation on Zn 2+ -Exchanged ZSM-5 Zeolites. The Effect of Molecular Oxygen Addition
|
journal
|
October 2015 |
The “Alkyl” and “Carbenium” Pathways of Methane Activation on Ga-Modified Zeolite BEA: 13 C Solid-State NMR and GC-MS Study of Methane Aromatization in the Presence of Higher Alkane
|
journal
|
November 2010 |
Catalytic cracking, dehydrogenation, and aromatization of isobutane over Ga/HZSM-5 and Zn/HZSM-5 at low pressures
|
journal
|
January 2002 |
Lewis–Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes
|
journal
|
February 2018 |