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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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 |
work_keys_str_mv |
AT haiganghao theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem AT pengfeilian theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem AT juhuigong theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem AT ruigao theoreticalstudyonthehydrogenationmechanismsofmodelcompoundsofheavyoilinaplasmadrivencatalyticsystem |
_version_ |
1725286912895221760 |