DFT Study of Oxidation Reaction Paths for Ethanol Gasoline

Li Na; Han Lu; Guo Xin; Tao Zhiping; Long Jun

doi:doi:10.11648/j.jenr.20200901.17

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DFT Study of Oxidation Reaction Paths for Ethanol Gasoline

Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun

Published in Journal of Energy and Natural Resources (Volume 9, Issue 1)

Received: 17 February 2020 Published: 26 March 2020

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Abstract

A DFT study of oxidation reaction for ethanol molecule and representative conventional molecule in gasoline was performed. At first, the homolytic dissociation energy of the different C-H bond in ethanol and hydrocarbon molecules was calculated and the C-H active sites most likely to be attacked by oxygen molecule were obtained. Then, the reaction barrier of oxidation initiation reaction for different molecules was compared to conclude that the barrier energy of ethanol molecule was lower than the conventional gasoline molecule. It was found that the lower energy gap between the HOMO orbital of ethanol molecule and the LUMO orbital of oxygen molecule was the driving force to the oxidation initiation reaction. In addition, the possible further reaction paths of ethanol free radical after dehydrogenation have also been investigated, which may generate acetaldehyde or acetic acid. The two reaction paths actually existed at the same time, though compared with the acetic acid steps, the reaction path was shorter for generating acetaldehyde. It was indicated that ethanol gasoline is more prone to oxidation than conventional gasoline, which leads to changes in its molecular composition and physical and chemical properties. We should pay attention to the oxidation stability of ethanol gasoline during its storage and use.

Published in	Journal of Energy and Natural Resources (Volume 9, Issue 1)
DOI	10.11648/j.jenr.20200901.17
Page(s)	39-43
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2020. Published by Science Publishing Group

Keywords

Ethanol Gasoline, Oxidation Chain Radical Reaction, Molecular Simulation, DFT Method

References

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[4]	Li Na, Long Jun, Zhao Yi, et al. Molecular Simulation of the Mechanism of Oxidation Gum Formation of Typical Gasoline Hydrocarbon [J]. Acta Petrolei Sinica (Petroleum Processing Section), 2018, 34 (2): 354-364.
[5]	Li Na, Long Jun, Zhao Yi, Tao Zhiping, Dai Zhenyu. DFT study of oxidation initiation for different compound in gasoline [J]. Journal of Clean Energy Technologies, 2017, 6 (3): 242-245.
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APA Style

Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun. (2020). DFT Study of Oxidation Reaction Paths for Ethanol Gasoline. Journal of Energy and Natural Resources, 9(1), 39-43. https://doi.org/10.11648/j.jenr.20200901.17

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ACS Style

Li Na; Han Lu; Guo Xin; Tao Zhiping; Long Jun. DFT Study of Oxidation Reaction Paths for Ethanol Gasoline. J. Energy Nat. Resour. 2020, 9(1), 39-43. doi: 10.11648/j.jenr.20200901.17

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AMA Style

Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun. DFT Study of Oxidation Reaction Paths for Ethanol Gasoline. J Energy Nat Resour. 2020;9(1):39-43. doi: 10.11648/j.jenr.20200901.17

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@article{10.11648/j.jenr.20200901.17,
  author = {Li Na and Han Lu and Guo Xin and Tao Zhiping and Long Jun},
  title = {DFT Study of Oxidation Reaction Paths for Ethanol Gasoline},
  journal = {Journal of Energy and Natural Resources},
  volume = {9},
  number = {1},
  pages = {39-43},
  doi = {10.11648/j.jenr.20200901.17},
  url = {https://doi.org/10.11648/j.jenr.20200901.17},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jenr.20200901.17},
  abstract = {A DFT study of oxidation reaction for ethanol molecule and representative conventional molecule in gasoline was performed. At first, the homolytic dissociation energy of the different C-H bond in ethanol and hydrocarbon molecules was calculated and the C-H active sites most likely to be attacked by oxygen molecule were obtained. Then, the reaction barrier of oxidation initiation reaction for different molecules was compared to conclude that the barrier energy of ethanol molecule was lower than the conventional gasoline molecule. It was found that the lower energy gap between the HOMO orbital of ethanol molecule and the LUMO orbital of oxygen molecule was the driving force to the oxidation initiation reaction. In addition, the possible further reaction paths of ethanol free radical after dehydrogenation have also been investigated, which may generate acetaldehyde or acetic acid. The two reaction paths actually existed at the same time, though compared with the acetic acid steps, the reaction path was shorter for generating acetaldehyde. It was indicated that ethanol gasoline is more prone to oxidation than conventional gasoline, which leads to changes in its molecular composition and physical and chemical properties. We should pay attention to the oxidation stability of ethanol gasoline during its storage and use.},
 year = {2020}
}

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TY  - JOUR
T1  - DFT Study of Oxidation Reaction Paths for Ethanol Gasoline
AU  - Li Na
AU  - Han Lu
AU  - Guo Xin
AU  - Tao Zhiping
AU  - Long Jun
Y1  - 2020/03/26
PY  - 2020
N1  - https://doi.org/10.11648/j.jenr.20200901.17
DO  - 10.11648/j.jenr.20200901.17
T2  - Journal of Energy and Natural Resources
JF  - Journal of Energy and Natural Resources
JO  - Journal of Energy and Natural Resources
SP  - 39
EP  - 43
PB  - Science Publishing Group
SN  - 2330-7404
UR  - https://doi.org/10.11648/j.jenr.20200901.17
AB  - A DFT study of oxidation reaction for ethanol molecule and representative conventional molecule in gasoline was performed. At first, the homolytic dissociation energy of the different C-H bond in ethanol and hydrocarbon molecules was calculated and the C-H active sites most likely to be attacked by oxygen molecule were obtained. Then, the reaction barrier of oxidation initiation reaction for different molecules was compared to conclude that the barrier energy of ethanol molecule was lower than the conventional gasoline molecule. It was found that the lower energy gap between the HOMO orbital of ethanol molecule and the LUMO orbital of oxygen molecule was the driving force to the oxidation initiation reaction. In addition, the possible further reaction paths of ethanol free radical after dehydrogenation have also been investigated, which may generate acetaldehyde or acetic acid. The two reaction paths actually existed at the same time, though compared with the acetic acid steps, the reaction path was shorter for generating acetaldehyde. It was indicated that ethanol gasoline is more prone to oxidation than conventional gasoline, which leads to changes in its molecular composition and physical and chemical properties. We should pay attention to the oxidation stability of ethanol gasoline during its storage and use.
VL  - 9
IS  - 1
ER  -

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Author Information

Li Na

SINOPEC Research Institute of Petroleum Processing, Beijing, China
Han Lu

SINOPEC Research Institute of Petroleum Processing, Beijing, China
Guo Xin

SINOPEC Research Institute of Petroleum Processing, Beijing, China
Tao Zhiping

SINOPEC Research Institute of Petroleum Processing, Beijing, China
Long Jun

SINOPEC Research Institute of Petroleum Processing, Beijing, China

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Plain Text BibTeX RIS

APA Style

Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun. (2020). DFT Study of Oxidation Reaction Paths for Ethanol Gasoline. Journal of Energy and Natural Resources, 9(1), 39-43. https://doi.org/10.11648/j.jenr.20200901.17

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ACS Style

Li Na; Han Lu; Guo Xin; Tao Zhiping; Long Jun. DFT Study of Oxidation Reaction Paths for Ethanol Gasoline. J. Energy Nat. Resour. 2020, 9(1), 39-43. doi: 10.11648/j.jenr.20200901.17

Copy | Download

AMA Style

Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun. DFT Study of Oxidation Reaction Paths for Ethanol Gasoline. J Energy Nat Resour. 2020;9(1):39-43. doi: 10.11648/j.jenr.20200901.17

Copy | Download

@article{10.11648/j.jenr.20200901.17,
  author = {Li Na and Han Lu and Guo Xin and Tao Zhiping and Long Jun},
  title = {DFT Study of Oxidation Reaction Paths for Ethanol Gasoline},
  journal = {Journal of Energy and Natural Resources},
  volume = {9},
  number = {1},
  pages = {39-43},
  doi = {10.11648/j.jenr.20200901.17},
  url = {https://doi.org/10.11648/j.jenr.20200901.17},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jenr.20200901.17},
  abstract = {A DFT study of oxidation reaction for ethanol molecule and representative conventional molecule in gasoline was performed. At first, the homolytic dissociation energy of the different C-H bond in ethanol and hydrocarbon molecules was calculated and the C-H active sites most likely to be attacked by oxygen molecule were obtained. Then, the reaction barrier of oxidation initiation reaction for different molecules was compared to conclude that the barrier energy of ethanol molecule was lower than the conventional gasoline molecule. It was found that the lower energy gap between the HOMO orbital of ethanol molecule and the LUMO orbital of oxygen molecule was the driving force to the oxidation initiation reaction. In addition, the possible further reaction paths of ethanol free radical after dehydrogenation have also been investigated, which may generate acetaldehyde or acetic acid. The two reaction paths actually existed at the same time, though compared with the acetic acid steps, the reaction path was shorter for generating acetaldehyde. It was indicated that ethanol gasoline is more prone to oxidation than conventional gasoline, which leads to changes in its molecular composition and physical and chemical properties. We should pay attention to the oxidation stability of ethanol gasoline during its storage and use.},
 year = {2020}
}

Copy | Download

TY  - JOUR
T1  - DFT Study of Oxidation Reaction Paths for Ethanol Gasoline
AU  - Li Na
AU  - Han Lu
AU  - Guo Xin
AU  - Tao Zhiping
AU  - Long Jun
Y1  - 2020/03/26
PY  - 2020
N1  - https://doi.org/10.11648/j.jenr.20200901.17
DO  - 10.11648/j.jenr.20200901.17
T2  - Journal of Energy and Natural Resources
JF  - Journal of Energy and Natural Resources
JO  - Journal of Energy and Natural Resources
SP  - 39
EP  - 43
PB  - Science Publishing Group
SN  - 2330-7404
UR  - https://doi.org/10.11648/j.jenr.20200901.17
AB  - A DFT study of oxidation reaction for ethanol molecule and representative conventional molecule in gasoline was performed. At first, the homolytic dissociation energy of the different C-H bond in ethanol and hydrocarbon molecules was calculated and the C-H active sites most likely to be attacked by oxygen molecule were obtained. Then, the reaction barrier of oxidation initiation reaction for different molecules was compared to conclude that the barrier energy of ethanol molecule was lower than the conventional gasoline molecule. It was found that the lower energy gap between the HOMO orbital of ethanol molecule and the LUMO orbital of oxygen molecule was the driving force to the oxidation initiation reaction. In addition, the possible further reaction paths of ethanol free radical after dehydrogenation have also been investigated, which may generate acetaldehyde or acetic acid. The two reaction paths actually existed at the same time, though compared with the acetic acid steps, the reaction path was shorter for generating acetaldehyde. It was indicated that ethanol gasoline is more prone to oxidation than conventional gasoline, which leads to changes in its molecular composition and physical and chemical properties. We should pay attention to the oxidation stability of ethanol gasoline during its storage and use.
VL  - 9
IS  - 1
ER  -

Copy | Download