Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System

Heavy oil will likely dominate the future energy market. Nevertheless, processing heavy oils using conventional technologies has to face the problems of high hydrogen partial pressure and catalyst deactivation. Our previous work reported a novel method to upgrade heavy oil using hydrogen non-thermal...

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Main Authors: Haigang Hao, Pengfei Lian, Juhui Gong, Rui Gao
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:Catalysts
Subjects:
Online Access:http://www.mdpi.com/2073-4344/8/9/381
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spelling doaj-5a6537c1b6ef435b8d83212a18cd4c232020-11-25T00:41:10ZengMDPI AGCatalysts2073-43442018-09-018938110.3390/catal8090381catal8090381Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic SystemHaigang Hao0Pengfei Lian1Juhui Gong2Rui Gao3College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, ChinaUniversity of Chinese Academy of Sciences, Beijing 100049, ChinaCollege of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, ChinaCollege of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, ChinaHeavy oil will likely dominate the future energy market. Nevertheless, processing heavy oils using conventional technologies has to face the problems of high hydrogen partial pressure and catalyst deactivation. Our previous work reported a novel method to upgrade heavy oil using hydrogen non-thermal plasma under atmospheric pressure without a catalyst. However, the plasma-driven catalytic hydrogenation mechanism is still ambiguous. In this work, we investigated the intrinsic mechanism of hydrogenating heavy oil in a plasma-driven catalytic system based on density functional theory (DFT) calculations. Two model compounds, toluene and 4-ethyltoluene have been chosen to represent heavy oil, respectively; a hydrogen atom and ethyl radical have been chosen to represent the high reactivity species generated by plasma, respectively. DFT study results indicate that toluene is easily hydrogenated by hydrogen atoms, but hard to hydrocrack into benzene and methane; small radicals, like ethyl radicals, are prone to attach to the carbon atoms in aromatic rings, which is interpreted as the reason for the increased substitution index of trap oil. The present work investigated the hydrogenation mechanism of heavy oil in a plasma-driven catalytic system, both thermodynamically and kinetically.http://www.mdpi.com/2073-4344/8/9/381heavy oilplasmacatalytic mechanismhydrogenationhydrocrackingDFT calculation
collection DOAJ
language English
format Article
sources DOAJ
author Haigang Hao
Pengfei Lian
Juhui Gong
Rui Gao
spellingShingle Haigang Hao
Pengfei Lian
Juhui Gong
Rui Gao
Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
Catalysts
heavy oil
plasma
catalytic mechanism
hydrogenation
hydrocracking
DFT calculation
author_facet Haigang Hao
Pengfei Lian
Juhui Gong
Rui Gao
author_sort Haigang Hao
title Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
title_short Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
title_full Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
title_fullStr Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
title_full_unstemmed Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System
title_sort theoretical study on the hydrogenation mechanisms of model compounds of heavy oil in a plasma-driven catalytic system
publisher MDPI AG
series Catalysts
issn 2073-4344
publishDate 2018-09-01
description Heavy oil will likely dominate the future energy market. Nevertheless, processing heavy oils using conventional technologies has to face the problems of high hydrogen partial pressure and catalyst deactivation. Our previous work reported a novel method to upgrade heavy oil using hydrogen non-thermal plasma under atmospheric pressure without a catalyst. However, the plasma-driven catalytic hydrogenation mechanism is still ambiguous. In this work, we investigated the intrinsic mechanism of hydrogenating heavy oil in a plasma-driven catalytic system based on density functional theory (DFT) calculations. Two model compounds, toluene and 4-ethyltoluene have been chosen to represent heavy oil, respectively; a hydrogen atom and ethyl radical have been chosen to represent the high reactivity species generated by plasma, respectively. DFT study results indicate that toluene is easily hydrogenated by hydrogen atoms, but hard to hydrocrack into benzene and methane; small radicals, like ethyl radicals, are prone to attach to the carbon atoms in aromatic rings, which is interpreted as the reason for the increased substitution index of trap oil. The present work investigated the hydrogenation mechanism of heavy oil in a plasma-driven catalytic system, both thermodynamically and kinetically.
topic heavy oil
plasma
catalytic mechanism
hydrogenation
hydrocracking
DFT calculation
url http://www.mdpi.com/2073-4344/8/9/381
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AT pengfeilian theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem
AT juhuigong theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem
AT ruigao theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem
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