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Quantum-chemical simulation of the benzene alkylation reaction with ethane on H-ZSM-5 catalyst

Gerzeliev, I. M. / Shavaleev, D. A. / Gyul’maliev, A. M.

Abstract Quantum chemistry and chemical thermodynamics methods have been used to calculate the energy characteristics of the direct alkylation reaction of benzene with ethane catalyzed by H-ZSM-5, an unmodified zeolite in the decationized form. It has been shown that the reaction of ethylbenzene synthesis from benzene and ethane with a small yield is thermodynamically feasible at temperatures below 400°C. The catalyst H-ZSM-5 significantly reduces the energy of the formation reaction of the benzyl and ethyl radicals.

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Quantum-chemical simulation of the benzene alkylation reaction with ethane on H-ZSM-5 catalyst

Gerzeliev, I. M. / Shavaleev, D. A. / Gyul’maliev, A. M.

Abstract Quantum chemistry and chemical thermodynamics methods have been used to calculate the energy characteristics of the direct alkylation reaction of benzene with ethane catalyzed by H-ZSM-5, an unmodified zeolite in the decationized form. It has been shown that the reaction of ethylbenzene synthesis from benzene and ethane with a small yield is thermodynamically feasible at temperatures below 400°C. The catalyst H-ZSM-5 significantly reduces the energy of the formation reaction of the benzyl and ethyl radicals.

Quantum-chemical simulation of the benzene alkylation reaction with ethane on H-ZSM-5 catalyst

Gerzeliev, I. M. / Shavaleev, D. A. / Gyul’maliev, A. M.

Abstract Quantum chemistry and chemical thermodynamics methods have been used to calculate the energy characteristics of the direct alkylation reaction of benzene with ethane catalyzed by H-ZSM-5, an unmodified zeolite in the decationized form. It has been shown that the reaction of ethylbenzene synthesis from benzene and ethane with a small yield is thermodynamically feasible at temperatures below 400°C. The catalyst H-ZSM-5 significantly reduces the energy of the formation reaction of the benzyl and ethyl radicals.

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Title:

Quantum-chemical simulation of the benzene alkylation reaction with ethane on H-ZSM-5 catalyst

Contributors:

Gerzeliev, I. M. (author) / Shavaleev, D. A. (author) / Gyul’maliev, A. M. (author)

Published in:

Petroleum Chemistry ; 57 ; 424-429

Publication date:

2017-05-01

Size:

6 pages

ISSN:

1555-6239 , 0965-5441

DOI:

https://doi.org/10.1134/S0965544117050048

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

English

Keywords:

benzene , ethane , ethylbenzene , catalyst , ZSM-5 , thermodynamics , quantum-chemical calculations Chemistry , Industrial Chemistry/Chemical Engineering

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