Simple structure descriptors quantifying the diffusion of ethene in small-pore zeolites: insights from molecular dynamic simulations-Reference-Cited by-同舟云学术

Simple structure descriptors quantifying the diffusion of ethene in small-pore zeolites: insights from molecular dynamic simulations

Published:2022 Issue:8 Volume:9 Page:1590-1602
ISSN:2052-1553
Container-title:Inorganic Chemistry Frontiers
language:en
Short-container-title:Inorg. Chem. Front.

Author:

Yang Guang¹,Wang Chuan-Ming¹^ORCID,Li Yi²^ORCID,Du Yu-Jue¹,Wang Yang-Dong¹,Xie Zai-Ku¹^ORCID

Affiliation:

1. State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Sinopec Shanghai Research Institute of Petrochemical Technology, Shanghai 201208, China

2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China

Abstract

Diffusion kinetics of ethene in cage-structured 8-ring zeolites were theoretically studied. Diffusion activation energy and pre-exponential factor correlate with the structure descriptors, i.e., opening size and accessible volume, respectively.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/QI/D1QI01556G

Reference77 articles.

1. From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis

2. Emerging applications of zeolites in catalysis, separation and host–guest assembly