Mechanistic insights into positional and skeletal isomerization of cyclohexene in the H-BEA zeolite-Reference-Cited by-同舟云学术

Mechanistic insights into positional and skeletal isomerization of cyclohexene in the H-BEA zeolite

Published:2022 Issue:30 Volume:24 Page:18043-18054
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Peng¹^ORCID,Liu Qian¹,Liu Wei²,Peng Shaozhong²,Mei Donghai¹³^ORCID

Affiliation:

1. School of Chemical Engineering and Technology, Tiangong University, Tianjin 300387, P. R. China

2. SINOPEC Dalian Research Institute of Petroleum and Petrochemicals, Dalian, Liaoning Province, 116045, P. R. China

3. School of Environmental Science and Engineering, Tiangong University, Tianjin, 300387, P. R. China

Abstract

Positional isomerization of the double bond and the ring contraction process within cyclohexene catalyzed by the Brønsted acid site within zeolite H-BEA were quantitatively investigated with the help of ab initio molecular dynamics simulations combined with enhanced sampling method.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02310E

Reference47 articles.

1. A Review of Thermal Cracking, Hydrocracking, and Slurry Phase Hydroconversion Kinetic Parameters in Lumped Models for Upgrading Heavy Oils

2. Zeolite Fixed Metal Nanoparticles: New Perspective in Catalysis

3. Positional and Geometrical Isomerisation of Alkenes: The Pinnacle of Atom Economy

4. Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations

5. Highly selective skeletal isomerization of cyclohexene over zeolite-based catalysts for high-purity methylcyclopentene production

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