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 …

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 …

Catalytic fast pyrolysis of biomass: superior selectivity of hierarchical zeolites to aromatics

LY Jia, M Raad, S Hamieh, J Toufaily, T Hamieh… - Green …, 2017 - pubs.rsc.org
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 …

Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives

PN Ciesielski, MB Pecha, VS Bharadwaj… - Wiley …, 2018 - Wiley Online Library
Catalytic fast pyrolysis (CFP) is a conversion process that integrates rapid thermochemical
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

P Cnudde, K De Wispelaere, J Van der Mynsbrugge… - Journal of …, 2017 - Elsevier
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 …

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 …

Toward rational design of supported vanadia catalysts of lignin conversion to phenol

Y Kim, MA Jabed, DM Price, D Kilin, S Kim - Chemical Engineering Journal, 2022 - Elsevier
In sustainable chemical engineering, catalytic upgrading of lignocellulosic biomass has
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 …

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 …

Theoretical determination of size effects in zeolite-catalyzed alcohol dehydration

LY Kunz, L Bu, BC Knott, C Liu, MR Nimlos, RS Assary… - Catalysts, 2019 - mdpi.com
In the upgrading of biomass pyrolysis vapors to hydrocarbons, dehydration accomplishes a
primary objective of removing oxygen, and acidic zeolites represent promising catalysts for …