KFU. Card publication. Theoretical insight into the catalytic effect of transition metal ions on the aquathermal degradation of heavy oil: A DFT study of cyclohexyl phenyl ether cleavage

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THEORETICAL INSIGHT INTO THE CATALYTIC EFFECT OF TRANSITION METAL IONS ON THE AQUATHERMAL DEGRADATION OF HEAVY OIL: A DFT STUDY OF CYCLOHEXYL PHENYL ETHER CLEAVAGE

Form of presentation

Articles in international journals and collections

Year of publication

2022

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Authors, employees of KFU

Varfolomeev Mikhail Alekseevich, author

Kadkin Oleg Nikolaevich, author

Madzhidov Timur Ismailovich, author

Bibliographic description in the original language

Khafizov N.R., Madzhidov T.I., Varfolomeev M.A., Yuan C., Kadkin O.N. / Theoretical insight into the catalytic effect of transition metal ions on the aquathermal degradation of heavy oil: A DFT study of cyclohexyl phenyl ether cleavage // Fuel. - 2022. - Vol.311, Iss. March 1. - Art. �122595.

Annotation

The cleavage of etheric C–O bonds in heavy oil oxygenates under conditions of aquathermolysis in the presence of transition metal catalysts has been theoretically studied by the DFT method using cyclohexyl phenyl ether as a model compound. A mechanism of aquathermolysis through the elimination of cyclohexyl carbocation as a rate limiting step and the formation of phenol and cyclopentene as reaction products is considered. The thermodynamic and kinetic parameters of the processes involved in the aquathermolysis of the model compound are computed within the DFT method with use of the B3LYP, ωB97X-D, and M06-2X functionals. According to the theoretical standard rate constants calculated for the rate limiting step on the basis of energy barriers obtained for different catalysts at different temperatures, the transition metals under study can be arranged in the following sequence in line with decreasing catalytic activity: Cu²⁺ > Ni²⁺ > Co²⁺ > Fe²⁺. The results of this theoretical study show that transition metal ions have a potential for using as catalysts for in situ aquathermal treatment of heavy oil.

Keywords

Heavy oil processing, Hydrocarbons, Ethers/sulfides, Catalysis, Homogeneous catalyst, Kinetics, Thermodynamics, Reactive intermediates, Density functional theory

The name of the journal

Fuel

URL

https://www.sciencedirect.com/science/article/abs/pii/S0016236121024637

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=261115&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Varfolomeev Mikhail Alekseevich	ru_RU
dc.contributor.author	Kadkin Oleg Nikolaevich	ru_RU
dc.contributor.author	Madzhidov Timur Ismailovich	ru_RU
dc.date.accessioned	2022-01-01T00:00:00Z	ru_RU
dc.date.available	2022-01-01T00:00:00Z	ru_RU
dc.date.issued	2022	ru_RU
dc.identifier.citation	Khafizov N.R., Madzhidov T.I., Varfolomeev M.A., Yuan C., Kadkin O.N. / Theoretical insight into the catalytic effect of transition metal ions on the aquathermal degradation of heavy oil: A DFT study of cyclohexyl phenyl ether cleavage // Fuel. - 2022. - Vol.311, Iss. March 1. - Art. �122595.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=261115&p_lang=2	ru_RU
dc.description.abstract	Fuel	ru_RU
dc.description.abstract	The cleavage of etheric C–O bonds in heavy oil oxygenates under conditions of aquathermolysis in the presence of transition metal catalysts has been theoretically studied by the DFT method using cyclohexyl phenyl ether as a model compound. A mechanism of aquathermolysis through the elimination of cyclohexyl carbocation as a rate limiting step and the formation of phenol and cyclopentene as reaction products is considered. The thermodynamic and kinetic parameters of the processes involved in the aquathermolysis of the model compound are computed within the DFT method with use of the B3LYP, ωB97X-D, and M06-2X functionals. According to the theoretical standard rate constants calculated for the rate limiting step on the basis of energy barriers obtained for different catalysts at different temperatures, the transition metals under study can be arranged in the following sequence in line with decreasing catalytic activity: Cu²⁺ > Ni²⁺ > Co²⁺ > Fe²⁺. The results of this theoretical study show that transition metal ions have a potential for using as catalysts for in situ aquathermal treatment of heavy oil.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Heavy oil processing	ru_RU
dc.subject	Hydrocarbons	ru_RU
dc.subject	Ethers/sulfides	ru_RU
dc.subject	Catalysis	ru_RU
dc.subject	Homogeneous catalyst	ru_RU
dc.subject	Kinetics	ru_RU
dc.subject	Thermodynamics	ru_RU
dc.subject	Reactive intermediates	ru_RU
dc.subject	Density functional theory	ru_RU
dc.title	Theoretical insight into the catalytic effect of transition metal ions on the aquathermal degradation of heavy oil: A DFT study of cyclohexyl phenyl ether cleavage	ru_RU
dc.type	Articles in international journals and collections	ru_RU