Molecular views on mechanisms of Brønsted acid-catalyzed reactions in zeolites

C Chizallet, C Bouchy, K Larmier… - Chemical …, 2023 - ACS Publications
The Brønsted acidity of proton-exchanged zeolites has historically led to the most impactful
applications of these materials in heterogeneous catalysis, mainly in the fields of …

Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations

W Chen, X Yi, Z Liu, X Tang, A Zheng - Chemical Society Reviews, 2022 - pubs.rsc.org
Acid-catalyzed reactions inside zeolites are one type of broadly applied industrial reactions,
where carbocations are the most common intermediates of these reaction processes …

Mechanism of the catalytic conversion of methanol to hydrocarbons

S Ilias, A Bhan - Acs Catalysis, 2013 - ACS Publications
The discovery of the dual aromatic-and olefin-based catalytic cycles in methanol-to-
hydrocarbons (MTH) catalysis on acid zeolites has given a new context for rationalizing …

The roles of entropy and enthalpy in stabilizing ion-pairs at transition states in zeolite acid catalysis

R Gounder, E Iglesia - Accounts of chemical research, 2012 - ACS Publications
Acidic zeolites are indispensable catalysts in the petrochemical industry because they select
reactants and their chemical pathways based on size and shape. Voids of molecular …

Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool …

CM Wang, YD Wang, ZK Xie - Journal of catalysis, 2013 - Elsevier
Full mechanistic understanding of methanol-to-olefins (MTO) conversion is urgently
required, not least for the precise control of product selectivity and rational design of zeolite …

Basic catalysis on MgO: generation, characterization and catalytic properties of active sites

JI Di Cosimo, VK Díez, C Ferretti, CR Apesteguía - 2014 - books.rsc.org
The generation, characterization and catalytic properties of MgO active sites were studied.
MgO samples stabilized at different temperatures were used to control the distribution of …

Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites

M DeLuca, P Kravchenko, A Hoffman, D Hibbitts - ACS Catalysis, 2019 - ACS Publications
This study uses periodic density functional theory (DFT) to determine the reaction
mechanism and effects of reactant size for all 20 arene (C6–C12) methylation reactions …

The role of zeolite in the Fischer–Tropsch synthesis over cobalt–zeolite catalysts

LV Sineva, EY Asalieva… - Russian Chemical …, 2015 - iopscience.iop.org
The review deals with the specifics of the Fischer–Tropsch synthesis for the one-stage
syncrude production from CO and ${\text {H}} _ {2} $ in the presence of cobalt–zeolite …

Unraveling Hydrocarbon Pool Boosted Propane Aromatization on Gallium/ZSM‐5 Zeolite by Solid‐State Nuclear Magnetic Resonance Spectroscopy

C Wang, X Zhao, M Hu, G Qi, Q Wang… - Angewandte Chemie …, 2021 - Wiley Online Library
Propane aromatization on metal‐modified zeolites provides a promising route to produce
valuable chemicals such as benzene, toluene and xylene via non‐petroleum feedstocks …

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

E Mansoor, J Van der Mynsbrugge, M Head-Gordon… - Catalysis Today, 2018 - Elsevier
In this paper, we review the importance of long-range zeolite framework interactions in
theoretical predictions for a variety of zeolite-catalyzed processes, and we show why such …