Influence of binder selection on the catalytic performance of zeolite-based bifunctional catalysts for biomass catalysis DOI Creative Commons

Jinfei Lu,

Shao‐Hua Wang,

Yanheng Hao

et al.

Catalysis Communications, Journal Year: 2024, Volume and Issue: 187, P. 106892 - 106892

Published: Feb. 1, 2024

The impact of binder selection on catalytic performance real catalyst extrudates is still limitedly shown in biomass catalysis. Herein, we have prepared two zeolite-based bifunctional (Ni/LaY-Al2O3 and Ni/LaY-SiO2). Compared with Ni/LaY-Al2O3, Ni/LaY-SiO2 shows a markedly enhanced durability sustained for 936 h the continuous liquid-phase hydrogenation γ-valerolactone into methyl pentanoate. Complementary characterization studies reveal that choosing SiO2 as could efficiently mitigate metal agglomeration, coke formation support dealumination during These findings showcase essential development industrial-level catalysts valorization.

Language: Английский

The future of computational catalysis DOI Creative Commons
Joachim Sauer

Journal of Catalysis, Journal Year: 2024, Volume and Issue: 433, P. 115482 - 115482

Published: April 8, 2024

The future of computational heterogeneous catalysis is shaped by machine learning in two different but equally important areas: (i) development atomistic potentials that closely approximate DFT and wavefunction based ab initio methods (MP2, CCSD(T)), are computationally more efficient, (ii) finding structure reactivity descriptors for predicting catalytic materials reactions. Machine Learning Potentials will enable improved sampling the potential energy surface (PES) reaction conditions, they not do better than data on which trained. Therefore, this perspective focusses ways improving quality PES beyond generalized gradient approximation (GGA) climbing Jacob's ladder functionals up to RPA using such as MP2 CCSD(T). It problem solving close collaboration with experiment has made methodology relevant remains an aspect science catalysis.

Language: Английский

Citations

14
Revealing the Bro̷nsted Acidic Nature of Penta-Coordinated Aluminum Species in Dealuminated Zeolite Y with Solid-State NMR Spectroscopy DOI

Mingji Zheng,

Qiang Wang,

Yueying Chu

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 19, 2024

The inevitable dealumination process of zeolite Y is closely related to ultrastabilization, enhanced Bro̷nsted acidity, and deactivation throughout its life cycle, producing complex aluminum acidic hydroxyl species. Most investigations on dehydrated zeolites have focused the acidity tetra-coordinated Al (Al(IV)) Lewis associated with tricoordinated (Al(III)) sites, which has left penta-coordinated (Al(V)) in dealuminated scarcely discussed. This largely due oversimplified view detectable Al(V) as an exclusively extra-framework species acidity. Here we report formation (Al(V)-BAS) process. Two-dimensional (2D) through-bond multiquantum

Language: Английский

Citations

3
Enhancing the Acidity Window of Zeolites by Low-Temperature Template Oxidation with Ozone DOI
Julien Devos, Vitaly L. Sushkevich, Ibrahim Khalil

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 19, 2024

Revisiting the impact of first and often deemed trivial postsynthetic step, i.e., a high-temperature oxidative calcination to remove organic templates, increases our understanding thermal acid site evolution Al distributions. An unprecedented degree control over acidity high-silica zeolites (SSZ-13) was achieved by using low-temperature ozonation approach. Fourier transform infrared spectroscopy adsorbed probe molecules solid-state NMR reveal complexity sites. Low-temperature activated (ozonated) maintain original Brønsted content high defect have virtually no Lewis acidity. They also preserve "as-made" distribution after crystallization show clear link between synthesis conditions divalent cation capacity, as measured with aqueous cobalt ion uptake. The protocol is found be main contributor proximity, yielding record exchange capacity when ozonated. After conventional at 500-600 °C, however, presence water leads gradual depletion sites, in particular, small crystals. This work indicates that followed activation different temperatures can used novel tool for tuning amount nature providing insights into activity acid-catalyzed reactions, such CO

Language: Английский

Citations

2
The Paradoxical Influence of Hydrothermally Treated Zeolites on the Hydrocarbon Pool Mechanism DOI
Xuan Gong, Shican Jiang, Alla Dikhtiarenko

et al.

Angewandte Chemie, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 23, 2024

Abstract Understanding the mechanistic intricacies of hydrothermally treated zeolite is crucial for valorizing any oxygen‐containing renewable feedstocks (e. g., methanol, carbon dioxide, biomass). Additionally, regeneration deactivated catalysts under oxidative conditions, akin to hydrothermal treatment, essential in industrial processes. While research this area has predominantly focused on characterizing steaming‐induced physicochemical changes zeolite, their ultimate impact organic reaction mechanism governed by hydrocarbon pool dual‐cycle remains unclear. To bridge knowledge gap, study investigates effect steamed during industrially significant methanol‐to‐hydrocarbons process. We achieved objective strategically integrating catalytic and control experiments over pristine zeolites advanced characterization, including operando XRD structural refinement, using “mobility‐dependent” solid‐state NMR spectroscopy. This multimodal characterization approach was instrumental elucidating elusive information mechanism, shedding light phenomena such as unchanged ethylene selectivity despite decreasing aromatics selectivity, while could solely be derived from arene‐based intermediates. improve process efficiency catalysis connecting mechanisms with inorganic material aspects.

Language: Английский

Citations

1
Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: Understanding storage and release with density functional theory calculations DOI Creative Commons
Michael Fischer

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(28), P. 3795 - 3807

Published: Jan. 1, 2024

The adsorption of 5-fluorouracil (5-FU) in zeolites is investigated with dispersion-corrected DFT calculations, emphasis on the stabilising role “multi-site” interactions and behaviour adsorbed 5-FU presence water.

Language: Английский

Citations

0
Role of coupling and zeolite acidity in the methanol-mediated CO2 conversion to olefins over ZnZrOx-AEI zeolite tandem catalysis DOI
Ahmed Sajid, Julien Devos, Sven Robijns

et al.

Journal of Catalysis, Journal Year: 2024, Volume and Issue: unknown, P. 115927 - 115927

Published: Dec. 1, 2024

Language: Английский

Citations

0
Influence of binder selection on the catalytic performance of zeolite-based bifunctional catalysts for biomass catalysis DOI Creative Commons

Jinfei Lu,

Shao‐Hua Wang,

Yanheng Hao

et al.

Catalysis Communications, Journal Year: 2024, Volume and Issue: 187, P. 106892 - 106892

Published: Feb. 1, 2024

The impact of binder selection on catalytic performance real catalyst extrudates is still limitedly shown in biomass catalysis. Herein, we have prepared two zeolite-based bifunctional (Ni/LaY-Al2O3 and Ni/LaY-SiO2). Compared with Ni/LaY-Al2O3, Ni/LaY-SiO2 shows a markedly enhanced durability sustained for 936 h the continuous liquid-phase hydrogenation γ-valerolactone into methyl pentanoate. Complementary characterization studies reveal that choosing SiO2 as could efficiently mitigate metal agglomeration, coke formation support dealumination during These findings showcase essential development industrial-level catalysts valorization.

Language: Английский

Citations

0