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Thermodynamic and quantum-chemical study of the oxidative dehydrogenation of ethane to ethylene

Gerzeliev, I. M. / Gyul’maliev, A. M. / Popov, A. Yu. / Khadzhiev, S. N.

Abstract The equilibrium product composition for the reaction of ethane dehydrogenation to ethylene with various quantities of oxygen fed to the reaction medium has been calculated using methods of chemical thermodynamics. Quantum-chemical calculation of the energy of interaction of ethane with molybdenum dioxide, used as an example, has shown that the absolute energy minimum in the energy profile of the potential energy surface along the ethane dehydrogenation reaction coordinate corresponds to the complex MoO2⋯H2⋯C2H4.

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Thermodynamic and quantum-chemical study of the oxidative dehydrogenation of ethane to ethylene

Gerzeliev, I. M. / Gyul’maliev, A. M. / Popov, A. Yu. / Khadzhiev, S. N.

Abstract The equilibrium product composition for the reaction of ethane dehydrogenation to ethylene with various quantities of oxygen fed to the reaction medium has been calculated using methods of chemical thermodynamics. Quantum-chemical calculation of the energy of interaction of ethane with molybdenum dioxide, used as an example, has shown that the absolute energy minimum in the energy profile of the potential energy surface along the ethane dehydrogenation reaction coordinate corresponds to the complex MoO2⋯H2⋯C2H4.

Thermodynamic and quantum-chemical study of the oxidative dehydrogenation of ethane to ethylene

Gerzeliev, I. M. / Gyul’maliev, A. M. / Popov, A. Yu. / Khadzhiev, S. N.

Abstract The equilibrium product composition for the reaction of ethane dehydrogenation to ethylene with various quantities of oxygen fed to the reaction medium has been calculated using methods of chemical thermodynamics. Quantum-chemical calculation of the energy of interaction of ethane with molybdenum dioxide, used as an example, has shown that the absolute energy minimum in the energy profile of the potential energy surface along the ethane dehydrogenation reaction coordinate corresponds to the complex MoO2⋯H2⋯C2H4.

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Title:

Thermodynamic and quantum-chemical study of the oxidative dehydrogenation of ethane to ethylene

Contributors:

Gerzeliev, I. M. (author) / Gyul’maliev, A. M. (author) / Popov, A. Yu. (author) / Khadzhiev, S. N. (author)

Published in:

Petroleum Chemistry ; 55 ; 146-153

Publication date:

2015-03-01

Size:

8 pages

ISSN:

1555-6239 , 0965-5441

DOI:

https://doi.org/10.1134/S0965544115020097

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

English

Keywords:

ethane , ethylene , oxidative dehydrogenation , thermodynamics , quantum-chemical calculations Chemistry , Industrial Chemistry/Chemical Engineering

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