Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels – from Monte Carlo modelling to experiment-Reference-Cited by-同舟云学术

Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels – from Monte Carlo modelling to experiment

Published:2021 Issue:4 Volume:23 Page:2981-2990
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Strzempek Maciej¹²³⁴^ORCID,Tarach Karolina¹²³⁴^ORCID,Góra-Marek Kinga¹²³⁴^ORCID,Rey Fernando⁵⁶⁷⁸^ORCID,Palomino Miguel⁵⁶⁷⁸^ORCID,Valencia Susana⁵⁶⁷⁸^ORCID,Piskorz Witold¹²³⁴^ORCID

Affiliation:

1. Faculty of Chemistry

2. Jagiellonian University in Kraków

3. 30-387 Kraków

4. Poland

5. Instituto de Tecnología Química

6. Universitat Politècnica de València – Consejo Superior de Investigaciones Científicas (UPV-CSIC)

7. 46022 Valencia

8. Spain

Abstract

In this article the results of statistical MC modelling corroborated by the FT-IR spectroscopy and gravimetric adsorption studies of low aliphatic hydrocarbons in ZSM-5 (Si/Al = 28 or silicalite) are presented. The extension of the Dubbeldam's forcefield for inclusion of the finite Al-containing zeolites is proposed.

Funder

Narodowe Centrum Nauki

Ministerio de Ciencia, Innovación y Universidades

Agencia Estatal de Investigación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05128D

Reference99 articles.

1. Classification of tectosilicates and systematic nomenclature of clathrate type tectosilicates: a proposal

2. W. Piskorz and F.Zasada , in Transition Metals in Coordination Environments. Computational Chemistry and Catalysis Viewpoints , ed. E. Broclawik , T. Borowski and M. Radoń , Springer , Nature Switzerland AG , 2019 , pp. 345–408

3. R. Xu , W.Pang , J.Yu , Q.Huo and J.Chen , Chemistry of zeolites and related porous materials synthesis and structure , John Wiley and Sons , Asia , 2007 , p. 679

4. Zeolite Structures

5. The Hydrothermal Synthesis of Zeolites: History and Development from the Earliest Days to the Present Time

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Constrained and Open Mesoporosity in Polypropylene Cracking: Insight From Spectroscopic Investigations of Acidity, Diffusion, and Activity;Langmuir;2024-03-23

2. CALCULATION OF THERMODYNAMIC AND KINETIC PARAMETERS OF CATALYTIC CRACKING REACTIONS ON LEWIS AND BRØNSTED ACID SITES;Bulletin of the Tomsk Polytechnic University Geo Assets Engineering;2023-07-28

3. Loading-Driven Diffusion Pathway Selectivity in Zeolites with Continuum Intersecting Channels;The Journal of Physical Chemistry Letters;2023-04-05

4. A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy;The Journal of Physical Chemistry C;2021-11-23

5. Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling;Molecules;2021-06-10