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New Theoretical Insights into the Contributions of Poly(methylbenzene) and Alkene Cycles to the Methanol to Propene Process in H-FAU Zeolite

https://doi.org/10.1021/acs.jpcc.7b01991

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What this work says

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

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

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On the Reaction Mechanism for Hydrocarbon Formation from Methanol over SAPO-34

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Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study

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The crystal structure of the zeolite hydrogen faujasite

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Production of light alkenes from methanol on ZSM-5 catalysts

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Computer Simulation of Liquids

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Catalytic conversion of methanol into light alkenes on mordenite-like zeolites

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Catalytic cracking of C4 alkenes to propene and ethene: Influences of zeolites pore structures and Si/Al2 ratios

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Conversion of methanol to hydrocarbons over zeolite H-ZSM-5: On the origin of the olefinic species

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Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts

inferredcites →https://doi.org/10.1016/j.jcat.2013.04.015openalex-snapshot

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

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Adsorption thermodynamics of C1–C4 alcohols in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22

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

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The methanol-to-hydrocarbons reaction: insight into the reaction mechanism from [12C]benzene and [13C]methanol coreactions over zeolite H-beta

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Methanol-to-hydrocarbons: catalytic materials and their behavior

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Recent Developments on Silicoaluminates and Silicoaluminophosphates in the Methanol-to-Propylene Reaction: A Mini Review

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Polymethylbenzene or Alkene Cycle? Theoretical Study on Their Contribution to the Process of Methanol to Olefins over H-ZSM-5 Zeolite

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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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Density Functionals with Broad Applicability in Chemistry

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Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons

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Mechanisms of the Deactivation of SAPO-34 Materials with Different Crystal Sizes Applied as MTO Catalysts

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Methanol to Olefins over H-MCM-22 Zeolite: Theoretical Study on the Catalytic Roles of Various Pores

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

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Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes

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Effect of Anharmonicity on Adsorption Thermodynamics

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Adsorption Equilibrium of Isobutane and 1-Butene in Zeolite 13X by Molecular Simulation

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Reaction path following in mass-weighted internal coordinates

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Sorption of benzene, toluene and p-xylene on ZSM-5

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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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An Oft-Studied Reaction That May Never Have Been: Direct Catalytic Conversion of Methanol or Dimethyl Ether to Hydrocarbons on the Solid Acids HZSM-5 or HSAPO-34

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Computational Elucidation of the Transition State Shape Selectivity Phenomenon

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First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

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

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United Atom Force Field for Alkanes in Nanoporous Materials

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Atomic Charges for Classical Simulations of Polar Systems

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Surface Processes during Sorption of Aromatic Molecules on Medium Pore Zeolites

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Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior

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Structure and Reaction Mechanism of Alkylation of Phenol with Methanol over H-FAU Zeolite: An ONIOM Study

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Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study

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A Two-Layer ONIOM Study on Initial Reactions of Catalytic Cracking of 1-Butene To Produce Propene and Ethene over HZSM-5 and HFAU Zeolites

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Calorimetric Study of Alcohol and Nitrile Adsorption Complexes in H-ZSM-5

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Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra

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The Activated Complex in Chemical Reactions

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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models

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

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Effect of hydrogenation degree on PAHs isomerization to the tricyclic tertiary carbon intermediate over HY zeolite for alkyladamantanes formation

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The synthesis for adamantane derivatives of high energy density fuel catalyzed by HY zeolite based on the DFT

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Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites

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Comprehensive Theoretical Investigation of the Mechanism of Methanol to Aromatics Catalyzed by Gallium-Modified FAU Zeolite

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Methanol to Propene over Gallium-Modified FAU Zeolite: Theoretical Study on the Polymethylbenzene and Alkene Cycles

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DFT Study on the Effect of Aluminum Position in Zn-Exchanged MFI on Methane Activation

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A Theoretical Study on the Catalytic Mechanisms of Ethane to Aromatics over Zn-FAU Zeolite

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Location of the Active Sites for Ethylcyclohexane Hydroisomerization by Ring Contraction and Expansion in the EUO Zeolitic Framework

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Hydrocarbon Pool Mechanism of the Zeolite-Catalyzed Conversion of Ethene to Propene

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A theoretical study on the methanol to propene mechanism catalyzed by a phosphorus-modified acidic FAU zeolite

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A theoretical investigation on the hydrodesulphurisation mechanism of hydrogenated thiophene over Cu–Mo-modified FAU zeolite

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