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 …
applications of these materials in heterogeneous catalysis, mainly in the fields of …
Consideration of the aluminum distribution in zeolites in theoretical and experimental catalysis research
BC Knott, CT Nimlos, DJ Robichaud, MR Nimlos… - Acs …, 2018 - ACS Publications
Research efforts in zeolite catalysis have become increasingly cognizant of the diversity in
structure and function resulting from the distribution of framework aluminum atoms, through …
structure and function resulting from the distribution of framework aluminum atoms, through …
Catalytic fast pyrolysis of biomass: superior selectivity of hierarchical zeolites to aromatics
The catalytic fast pyrolysis of oak over two zeolites (microporous and hierarchical) was
investigated in a microfluidized bed reactor (MFBR) at 500° C and as a function of the …
investigated in a microfluidized bed reactor (MFBR) at 500° C and as a function of the …
Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives
Catalytic fast pyrolysis (CFP) is a conversion process that integrates rapid thermochemical
depolymerization of solid feedstocks with catalytic transformation to yield small molecules for …
depolymerization of solid feedstocks with catalytic transformation to yield small molecules for …
[HTML][HTML] Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
Catalytic cracking of alkenes takes place at elevated temperatures in the order of 773–833
K. In this work, the nature of the reactive intermediates at typical reaction conditions is …
K. In this work, the nature of the reactive intermediates at typical reaction conditions is …
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
P Cnudde, M Waroquier… - Catalysis Science & …, 2023 - pubs.rsc.org
The influence of pore topology and acid strength on the adsorption of (iso) butene in
Brønsted acid zeolites is investigated using a combination of static calculations and ab initio …
Brønsted acid zeolites is investigated using a combination of static calculations and ab initio …
Toward rational design of supported vanadia catalysts of lignin conversion to phenol
In sustainable chemical engineering, catalytic upgrading of lignocellulosic biomass has
recently gained attention for producing renewable platform chemicals. To achieve maximal …
recently gained attention for producing renewable platform chemicals. To achieve maximal …
Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations
PN Plessow, F Studt - Catalysis Science & Technology, 2018 - pubs.rsc.org
The olefin cycle of the methanol-to-olefins process is investigated for the zeolite H-SSZ-13
using periodic, van-der-Waals corrected DFT calculations, together with MP2 corrections …
using periodic, van-der-Waals corrected DFT calculations, together with MP2 corrections …
The Operando Nature of Isobutene Adsorbed in Zeolite H‐SSZ‐13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy
M Bocus, S Vandenhaute… - Angewandte Chemie …, 2024 - Wiley Online Library
Unraveling the nature of adsorbed olefins in zeolites is crucial to understand numerous
zeolite‐catalyzed processes. A well‐grounded theoretical description critically depends on …
zeolite‐catalyzed processes. A well‐grounded theoretical description critically depends on …
Theoretical determination of size effects in zeolite-catalyzed alcohol dehydration
In the upgrading of biomass pyrolysis vapors to hydrocarbons, dehydration accomplishes a
primary objective of removing oxygen, and acidic zeolites represent promising catalysts for …
primary objective of removing oxygen, and acidic zeolites represent promising catalysts for …