Next Article in Journal
Modeling the OEC with Two New Biomimetic Models: Preparations, Structural Characterization, and Water Photolysis Studies of a Ba–Mn Box Type Complex and a Mn4N6 Planar-Diamond Cluster
Next Article in Special Issue
Straightforward Design for Phenoxy-Imine Catalytic Activity in Ethylene Polymerization: Theoretical Prediction
Previous Article in Journal
High Active and Selective Ni/CeO2–Al2O3 and Pd–Ni/CeO2–Al2O3 Catalysts for Oxy-Steam Reforming of Methanol
Previous Article in Special Issue
Carbon Self-Doped Carbon Nitride Nanosheets with Enhanced Visible-Light Photocatalytic Hydrogen Production
Open AccessArticle

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

1,†, 2,†, 1 and 1,*
College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, China
University of Chinese Academy of Sciences, Beijing 100049, China
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Catalysts 2018, 8(9), 381;
Received: 6 August 2018 / Revised: 25 August 2018 / Accepted: 3 September 2018 / Published: 7 September 2018
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
PDF [1216 KB, uploaded 7 September 2018]


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. View Full-Text
Keywords: heavy oil; plasma; catalytic mechanism; hydrogenation; hydrocracking; DFT calculation heavy oil; plasma; catalytic mechanism; hydrogenation; hydrocracking; DFT calculation

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material


Share & Cite This Article

MDPI and ACS Style

Hao, H.; Lian, P.; Gong, J.; Gao, R. Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System. Catalysts 2018, 8, 381.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top