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Density Functional Theory Study of Alkane-Alkoxide Hydride Transfer in Zeolites
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/ange.200501002openalex-snapshot
Protonated Isobutene in Zeolites: tert‐Butyl Cation or Alkoxide?
inferredcites →https://doi.org/10.1002/anie.200907015openalex-snapshot
The tert‐Butyl Cation in H‐Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides
inferredcites →https://doi.org/10.1002/jcc.20078openalex-snapshot
Accurate description of van der Waals complexes by density functional theory including empirical corrections
inferredcites →https://doi.org/10.1002/jcc.20495openalex-snapshot
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
inferredcites →https://doi.org/10.1006/jcat.2002.3708openalex-snapshot
Isobutane/2-Butene Alkylation Using Large-Pore Zeolites: Influence of Pore Structure on Activity and Selectivity
inferredcites →https://doi.org/10.1007/bf00806048openalex-snapshot
Isobutane/2-butene alkylation on MCM-22 catalyst. Influence of zeolite structure and acidity on activity and selectivity
inferredcites →https://doi.org/10.1016/0021-9517(89)90139-5openalex-snapshot
Quantum chemical study of the electronic structure and geometry of surface alkoxy groups as probable active intermediates of heterogeneous acidic catalysts: What are the adsorbed carbenium ions?
inferredcites →https://doi.org/10.1016/0025-5408(76)90208-7openalex-snapshot
Positions of cations and molecules in zeolites with the mordenite-type framework
inferredcites →https://doi.org/10.1016/0025-5408(79)90134-xopenalex-snapshot
Positions of cations and molecules in zeolites with the mordenite-type framework
inferredcites →https://doi.org/10.1016/0025-5408(79)90148-xopenalex-snapshot
Positions of cations and molecules in zeolites with the mordenite framework IX dehydrated H-mordenite via acid exchange
inferredcites →https://doi.org/10.1016/0039-6028(94)00731-4openalex-snapshot
Reversible work transition state theory: application to dissociative adsorption of hydrogen
inferredcites →https://doi.org/10.1016/0926-860x(95)00079-8openalex-snapshot
Reactions involved in the alkylation of isobutane with 2-butene and with propene on a USHY zeolite
inferredcites →https://doi.org/10.1016/0927-0256(96)00008-0openalex-snapshot
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
inferredcites →https://doi.org/10.1016/j.apcata.2004.12.005openalex-snapshot
Solid acid characteristics and isobutane/butene alkylation
inferredcites →https://doi.org/10.1016/j.jcat.2005.01.035openalex-snapshot
Stabilities of C3–C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study
inferredcites →https://doi.org/10.1016/j.jcat.2006.08.013openalex-snapshot
A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid
inferredcites →https://doi.org/10.1016/j.jcat.2007.05.025openalex-snapshot
Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects
inferredcites →https://doi.org/10.1016/j.molcata.2006.04.060openalex-snapshot
Application of ONIOM calculations in the study of the effect of the zeolite framework on the adsorption of alkenes to ZSM-5
inferredcites →https://doi.org/10.1016/s0021-9517(02)00068-4openalex-snapshot
Common mechanistic aspects of liquid and solid acid catalyzed alkylation of isobutane with n -butene
inferredcites →https://doi.org/10.1016/s0144-2449(97)00114-0openalex-snapshot
Location of Brønsted sites in mordenite
inferredcites →https://doi.org/10.1016/s0920-5861(97)81505-0openalex-snapshot
Quantum-chemistry of zeolite acidity
inferredcites →https://doi.org/10.1016/s0920-5861(98)00424-6openalex-snapshot
Isobutane/butene alkylation on solid catalysts. Where do we stand?
inferredcites →https://doi.org/10.1016/s0920-5861(99)00031-0openalex-snapshot
Adsorbed carbocations as transition states in heterogeneous acid catalyzed transformations of hydrocarbons
inferredcites →https://doi.org/10.1016/s1387-1811(99)00235-8openalex-snapshot
Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure
inferredcites →https://doi.org/10.1021/cr00035a006openalex-snapshot
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions
inferredcites →https://doi.org/10.1021/ed058p32openalex-snapshot
What is the rate-limiting step of a multistep reaction?
inferredcites →https://doi.org/10.1021/ie960172yopenalex-snapshot
Kinetic Analysis of Isobutane/Butene Alkylation over Ultrastable H−Y Zeolite
inferredcites →https://doi.org/10.1021/ja039432aopenalex-snapshot
Reaction Intermediates in Acid Catalysis by Zeolites: Prediction of the Relative Tendency To Form Alkoxides or Carbocations as a Function of Hydrocarbon Nature and Active Site Structure
inferredcites →https://doi.org/10.1021/ja807695popenalex-snapshot
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
inferredcites →https://doi.org/10.1021/ja9729037openalex-snapshot
Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites
inferredcites →https://doi.org/10.1021/jp027625zopenalex-snapshot
Physisorption and Chemisorption of Some n-Hydrocarbons at the Brønsted Acid Site in Zeolites 12-Membered Ring Main Channels: Ab Initio Study of the Gmelinite Structure
inferredcites →https://doi.org/10.1021/jp034382hopenalex-snapshot
DFT Investigation of Alkoxide Formation from Olefins in H-ZSM-5
inferredcites →https://doi.org/10.1021/jp970586kopenalex-snapshot
Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients
inferredcites →https://doi.org/10.1021/jp981484copenalex-snapshot
A Theoretical Study of the Mechanism of the Hydride Transfer Reaction between Alkanes and Alkenes Catalyzed by an Acidic Zeolite
inferredcites →https://doi.org/10.1021/la047395aopenalex-snapshot
Ab Initio and Microcalorimetric Investigations of Alkene Adsorption on Phosphotungstic Acid
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
inferredcites →https://doi.org/10.1039/a606280fopenalex-snapshot
A quantum-chemical study of hydride transfer from alkanes to carbenium cations in the gas phase: A comparison with liquid- and solid-acid catalytic systems
inferredcites →https://doi.org/10.1039/a808037bopenalex-snapshot
Cluster and periodic ab initio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host–guest interactions?
inferredcites →https://doi.org/10.1039/b608262aopenalex-snapshot
Treating dispersion effects in extended systems by hybrid MP2:DFT calculations—protonation of isobutene in zeolite ferrierite
inferredcites →https://doi.org/10.1039/b819435copenalex-snapshot
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
inferredcites →https://doi.org/10.1063/1.1323224openalex-snapshot
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
inferredcites →https://doi.org/10.1063/1.1329672openalex-snapshot
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
inferredcites →https://doi.org/10.1063/1.475105openalex-snapshot
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.41.7892openalex-snapshot
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
inferredcites →https://doi.org/10.1103/physrevb.46.6671openalex-snapshot
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1103/physrevb.47.558openalex-snapshot
Ab initio molecular dynamics for liquid metals
inferredcites →https://doi.org/10.1103/physrevb.48.4978.2openalex-snapshot
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1107/s0365110x66004298openalex-snapshot
The crystal structure of the zeolite ferrierite
inferredcites →https://doi.org/10.1126/science.275.5304.1286openalex-snapshot
Low-Temperature Nonoxidative Activation of Methane over H -Galloaluminosilicate (MFI) Zeolite
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4581179openalex-extracted
The Effect of Introducing Ga on the Zsm-5-Catalyzed Hydrogen Transfer Reactions in Mta
inferred← citeshttps://doi.org/10.2139/ssrn.4655513openalex-extracted
Investigating the Interplay of Hydrogen Transfer, Protolytic Cracking, and Dehydrogenation Reactions Over Faujasite Zeolites by Using Isooctane Conversion as a Probe
inferred← citeshttps://doi.org/10.1002/ange.201501248openalex-snapshot
Alkane Activation Initiated by Hydride Transfer: Co‐conversion of Propane and Methanol over H‐ZSM‐5 Zeolite
inferred← citeshttps://doi.org/10.1002/ange.202111111openalex-snapshot
Unraveling Hydrocarbon Pool Boosted Propane Aromatization on Gallium/ZSM‐5 Zeolite by Solid‐State Nuclear Magnetic Resonance Spectroscopy
inferred← citeshttps://doi.org/10.1002/anie.201501248openalex-snapshot
Alkane Activation Initiated by Hydride Transfer: Co‐conversion of Propane and Methanol over H‐ZSM‐5 Zeolite
inferred← citeshttps://doi.org/10.1002/anie.202111111openalex-snapshot
Unraveling Hydrocarbon Pool Boosted Propane Aromatization on Gallium/ZSM‐5 Zeolite by Solid‐State Nuclear Magnetic Resonance Spectroscopy
inferred← citeshttps://doi.org/10.1007/s00894-017-3440-7openalex-snapshot
A density functional theory study of the decomposition mechanism of nitroglycerin
inferred← citeshttps://doi.org/10.1007/s00894-017-3541-3openalex-snapshot
Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate
inferred← citeshttps://doi.org/10.1007/s10562-012-0870-9openalex-snapshot
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22
inferred← citeshttps://doi.org/10.1016/j.apcata.2024.119608openalex-snapshot
[GaH]2+ species on Ga-ZSM-5 is unfavorable for hydrogen transfer in MTA?
inferred← citeshttps://doi.org/10.1016/j.apsusc.2017.06.058openalex-snapshot
Effect of pore confinement on the adsorption of mono-branched alkanes of naphtha in ZSM-5 and Y zeolites
inferred← citeshttps://doi.org/10.1016/j.cattod.2018.02.007openalex-snapshot
Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites
inferred← citeshttps://doi.org/10.1016/j.cattod.2019.05.060openalex-snapshot
Effect of acid strength on the formation mechanism of tertiary butyl carbocation in initial C4 alkylation reaction over H-BEA zeolite: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.ces.2026.123750openalex-snapshot
Impact of lanthanum exchange on the acidic properties of beta zeolites and their activity for monomolecular cracking of n-pentane
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.123451openalex-snapshot
A theoretical investigation into the comparative adsorption between dissolved oxygen and oxygenate species on zeolite 3.7 Å during aviation fuel treatment for thermal stability improvement
inferred← citeshttps://doi.org/10.1016/j.jcat.2013.01.024openalex-snapshot
Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?
inferred← citeshttps://doi.org/10.1016/j.jcat.2016.06.008openalex-snapshot
Alkanal transfer hydrogenation catalyzed by solid Brønsted acid sites
inferred← citeshttps://doi.org/10.1016/j.jcat.2017.08.002openalex-snapshot
Experimental and theoretical assessment of the mechanism of hydrogen transfer in alkane-alkene coupling on solid acids
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.05.010openalex-snapshot
Comparing alkene-mediated and formaldehyde-mediated diene formation routes in methanol-to-olefins catalysis in MFI and CHA
inferred← citeshttps://doi.org/10.1016/j.mcat.2019.110588openalex-snapshot
Deoxygenation mechanism of methyl butyrate on HZSM-5: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.micromeso.2013.08.047openalex-snapshot
Molecular modeling of adsorbed NDMA and water in MFI zeolites
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00896openalex-snapshot
Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b01125openalex-snapshot
Understanding the Effect of Acid Strength on the Alkane-Alkoxide Hydride Transfer Reaction over Solid Acid Catalysts: Insights from Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acscatal.0c00932openalex-snapshot
Deactivation Kinetics of the Catalytic Alkylation Reaction
inferred← citeshttps://doi.org/10.1021/acscatal.6b01832openalex-snapshot
Catalytic Pathways and Kinetic Requirements for Alkanal Deoxygenation on Solid Tungstosilicic Acid Clusters
inferred← citeshttps://doi.org/10.1021/acscatal.7b01403openalex-snapshot
Kinetic Requirements of Aldehyde Transfer Hydrogenation Catalyzed by Microporous Solid Brønsted Acid Catalysts
inferred← citeshttps://doi.org/10.1021/acscatal.7b02877openalex-snapshot
Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study
inferred← citeshttps://doi.org/10.1021/acscatal.9b00650openalex-snapshot
Mechanism and Kinetics of Methylating C 6 –C 12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites
inferred← citeshttps://doi.org/10.1021/ar200138nopenalex-snapshot
The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis
inferred← citeshttps://doi.org/10.1021/cs3006583openalex-snapshot
Mechanism of the Catalytic Conversion of Methanol to Hydrocarbons
inferred← citeshttps://doi.org/10.1021/jp311264uopenalex-snapshot
Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study
inferred← citeshttps://doi.org/10.1021/om300681eopenalex-snapshot
Role of Explicit Solvents in Palladium(II)-Catalyzed Alkoxylation of Arenes: An Interesting Paradigm for Preferred Outer-Sphere Reductive Elimination over Inner-Sphere Pathway
inferred← citeshttps://doi.org/10.1039/c5cy00312aopenalex-snapshot
Slight channel difference influences the reaction pathway of methanol-to-olefins conversion over acidic H-ZSM-22 and H-ZSM-12 zeolites
inferred← citeshttps://doi.org/10.1039/c6cy00467aopenalex-snapshot
Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study
inferred← citeshttps://doi.org/10.1039/c8cp01615aopenalex-snapshot
First-principles theoretical assessment of catalysis by confinement: NO–O 2 reactions within voids of molecular dimensions in siliceous crystalline frameworks
inferred← citeshttps://doi.org/10.1039/d1cs00966dopenalex-snapshot
Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations
inferred← citeshttps://doi.org/10.1039/d2ra04285aopenalex-snapshot
HZSM-5 zeolite modification and catalytic reaction mechanism in the reaction of cyclohexene hydration
inferred← citeshttps://doi.org/10.1039/d4cy00338aopenalex-snapshot
Investigating the interplay of hydrogen transfer, protolytic cracking, and dehydrogenation reactions over faujasite zeolites by using isooctane conversion as a probe
inferred← citeshttps://doi.org/10.1070/rcr4464openalex-snapshot
The role of zeolite in the Fischer–Tropsch synthesis over cobalt–zeolite catalysts
inferred← citeshttps://doi.org/10.1080/01614940.2024.2354699openalex-snapshot
Unimolecular and bimolecular reactions of organic intermediates on metal oxide catalysts: an update
inferred← citeshttps://doi.org/10.1080/08927022.2017.1355552openalex-snapshot
A multi-scale computational study on the mechanism of protonation of isobutene and 2-butene over HY zeolite
inferred← citeshttps://doi.org/10.57634/rcr5065openalex-snapshot
Intermolecular hydrogen transfer reactions as key stages in the catalytic cracking: achievements and outlook
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