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Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Catalytic Conversion of Propane to Aromatics: Effects of Adding Ga and/or Pt to HZSM-5

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Monomolecular Conversion of Light Alkanes over H-ZSM-5

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Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study

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A quantum-chemical study of adsorbed nonclassical carbonium ions as active intermediates in catalytic transformations of paraffins. I. Protolytic cracking of ethane on high silica zeolites

inferredcites →https://doi.org/10.1016/0009-2614(95)01149-3openalex-snapshot

The mechanism of alkane activation over zeolite Brønsted acid sites. A density-functional study

inferredcites →https://doi.org/10.1016/0021-9517(92)90273-kopenalex-snapshot

Monomolecular and bimolecular mechanisms of paraffin cracking: n-butane cracking catalyzed by HZSM-5

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Ab initio molecular orbital theory

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Zeolite chemistry and catalysis

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Quantumchemical study of the isobutane cracking on zeolites

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Evidence for dimeric and tetrameric water clusters in HZSM-5

inferredcites →https://doi.org/10.1021/ar950105kopenalex-snapshot

Physical Organic Chemistry of Solid Acids: Lessons from in Situ NMR and Theoretical Chemistry

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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Ab initio molecular orbital cluster studies of the zeolite ZSM-5. 1. Proton affinities

inferredcites →https://doi.org/10.1021/ja00087a039openalex-snapshot

Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies

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Zeolite Y-Catalyzed versus Superacid-Catalyzed Protium-Deuterium Exchange in Alkanes

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Reactions of propene on zeolite HY catalyst studied by in situ variable temperature solid-state nuclear magnetic resonance spectroscopy

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Activation of C−H and C−C Bonds by an Acidic Zeolite: A Density Functional Study

inferredcites →https://doi.org/10.1021/jp952913zopenalex-snapshot

Computational Studies of Water Adsorption in the Zeolite H-ZSM-5

inferredcites →https://doi.org/10.1021/jp960488jopenalex-snapshot

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

inferredcites →https://doi.org/10.1021/jp973203ropenalex-snapshot

Cracking of Hydrocarbons on Zeolite Catalysts: Density Functional and Hartree−Fock Calculations on the Mechanism of the β-Scission Reaction

inferredcites →https://doi.org/10.1023/a:1019066718512openalex-snapshot

A quantum-chemical study of hydride transfer in catalytic transformations of paraffins on zeolites. Pathways through adsorbed nonclassical carbonium ions

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Density-functional thermochemistry. III. The role of exact exchange

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On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Kinetic Analysis of Monomolecular Cracking of Normal Alkanes (C4-6) Over Brønsted Acid Site of Zeolitic Type Catalyst with Evaluation of Transition State Based on Quantum-Chemical Modeling

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Catalysis by Solid Acids

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Cluster and Periodic Calculations of the Ethene Protonation Reaction Catalyzed by theta-1 Zeolite: Influence of Method, Model Size, and Structural Constraints

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The Dehydrogenation Reaction of Light Alkanes Catalyzed by Zeolites

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Application of Microporous Solids as Catalysts

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Effects of Partial Confinement on the Specificity of Monomolecular Alkane Reactions for Acid Sites in Side Pockets of Mordenite

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Effects of Partial Confinement on the Specificity of Monomolecular Alkane Reactions for Acid Sites in Side Pockets of Mordenite

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n‐Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study

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A DFT Study of the Cracking Reaction of Thiophene Activated by Small Zeolitic Clusters

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A DFT Study of Isomerization and Transalkylation Reactions of Aromatic Species Catalyzed by Acidic Zeolites

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Theoretical Study of Reactions Catalyzed by Acidic Zeolite

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Chemical Reactions of Alkanes Catalysed by Zeolites

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Ab Initio Simulations of Zeolite Reactivity

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Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials

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Recent progress on Al distribution over zeolite frameworks: Linking theories and experiments

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A density functional study on the nature of the adsorption complex between isobutane and H-ZSM5 and its implication for the mechanism of activation of alkane molecules over H-ZSM5 zeolite

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Analysis and control of acid sites in zeolites

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Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics

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Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites

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Theoretical study of two pathways of double-bond isomerization of pentene catalyzed by zeolites

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Embedded cluster (QM/MM) investigation of C6 diene cyclization in HZSM-5

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Microkinetic modeling of propane aromatization over HZSM-5

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A theoretical investigation into the thiophene-cracking mechanism over pure Brønsted acidic zeolites

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Entropy considerations in monomolecular cracking of alkanes on acidic zeolites

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

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Adsorption and cracking of propane by zeolites of different pore size

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Effects of Brønsted acid site proximity in chabazite zeolites on OH infrared spectra and protolytic propane cracking kinetics

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Developing quantitative synthesis-structure-function relations for framework aluminum arrangement effects in zeolite acid catalysis

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Catalytic mechanisms of methylcyclohexane cracking and light olefins production over zeolites

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Contrasting confinement effects at aluminosilicate protons within mesopores versus external surfaces in reactions of polyaromatics

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RETRACTED: Kinetic analysis of monomolecular cracking of normal Alkanes (C4C6) over Brønsted Acid site of Zeolitic type catalyst with energetic evaluation of transition states using Quantum-Chemical modeling

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Chemoselectivity during propene hydrogenation reaction over H-ZSM-5 zeolite: Insights from theoretical calculations

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Applicability of protolytic mechanism to steady-state heterogeneous dehydrogenation of ethane revisited

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An ab initio study of ethane conversion reactions on zeolites using the complete basis set composite energy method

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DFT—Quantum chemical study of the HZSM-5-cyclohexene interaction pathways

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Theoretical study of conversion reactions of ketone to hydroxyalkylene in cluster models of zeolite H-ZSM-5

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A computational study of alkane hydrogen-exchange reactions on zeolites

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A computational study of methane catalytic reactions on zeolites

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Activation of C2–C4 alkanes over acid and bifunctional zeolite catalysts

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Intermolecular potential for methane in zeolite A and Y: Adsorption isotherm and related properties

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The catalytic conversion of acetonitrile to acrylonitrile in zeolitic systems: Rationalization of experimental observations using theoretical simulations

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A density-functional study of the dehydrogenation reaction of isobutane over zeolites

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Physical nature of catalytic effects of Si→Al substitutions in ZMS-5 zeolite for propylene protonation reaction

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Acid and Base Catalysis on Zeolites

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Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites

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Hexane Cracking on ZSM-5 and Faujasite Zeolites: a QM/MM/QCT Study

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Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis

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Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites

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Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI

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The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis

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A Link between Reactivity and Local Structure in Acid Catalysis on Zeolites

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Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods

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Rate-Determining Step in the NOx Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects

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Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations

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A Periodic DFT Study of Intramolecular Isomerization Reactions of Toluene and Xylenes Catalyzed by Acidic Mordenite

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Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI

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Protonation of an H2O Dimer by a Zeolitic Brønsted Acid Site

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Influence of the Local Geometry of Zeolite Active Sites and Olefin Size on the Stability of Alkoxide Intermediates

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A Periodic Density Functional Theory Study of Intermolecular Isomerization of Toluene and Benzene Catalyzed by Acidic Mordenite Zeolite: Effect of the Zeolite Steric Constraints

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DFT Investigation of Alkoxide Formation from Olefins in H-ZSM-5

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Low-Temperature Activation of Branched Octane Isomers over Lanthanum-Exchanged Zeolite X Catalysts

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Effects of the Zeolite Framework on the Adsorptions and Hydrogen-Exchange Reactions of Unsaturated Aliphatic, Aromatic, and Heterocyclic Compounds in ZSM-5 Zeolite: A Combination of Perturbation Theory (MP2) and a Newly Developed Density Functional Theory (M06-2X) in ONIOM Scheme

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Theoretical study of methane adsorption on Zn(II) zeolites

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The skeletal isomerization of but-1-ene catalyzed by theta-1 zeolite

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The Acidity of Zeolites: Concepts, Measurements and Relation to Catalysis: A Review on Experimental and Theoretical Methods for the Study of Zeolite Acidity

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Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts

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Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling

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Electrostatic potential and field approximation for aluminosilicates in cation-substituted forms

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Kinetic Analysis of Monomolecular Cracking of Normal Alkanes (C4–C6) over Brønsted Acid Site of Zeolitic Type Catalyst with Energetic Evaluation of Transition States Using Quantum-Chemical Modeling

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Reaction Mechanisms in Zeolite Catalysis

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Reaction Mechanisms in Zeolite Catalysis

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