Abstract—A DFT study of oxidation initiation reaction for
same carbon number but different type hydrocarbon compound
in gasoline was performed. Firstly, the homolytic dissociation
energies of the C-H bond in various hydrocarbon molecules
were calculated and the C-H active site which was most likely to
be attacked by oxygen molecules was obtained. Then, the
reaction barrier of oxidation initiation reaction for different
gasoline hydrocarbon molecules was compared. Furthermore,
frontier orbital theory was used to analyze the chain initiation
mechanism. It was found that the symmetry and energy gap of
the HOMO orbitals of gasoline hydrocarbon molecules and the
LUMO orbitals of oxygen molecule are the decisive factors in
the oxidation initiation reaction. The results indicate that the
reaction barrier of the olefin is much lower than other
hydrocarbons. On the other hand, the energy gap between the
HOMO orbital of 2, 4-hexadiene and the LUMO orbital of the
oxygen is much lower than other molecules just followed by
1-hexene.
Index Terms—Gasoline, oxidation, chain initiation reaction,
molecular simulation.
Li Na is with the Research Institute of Petroleum Processing, Beijing,
China (e-mail: linabeiruoyi@163.com).
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Cite:Na Li, Jun Long, Yi Zhao, Zhiping Tao, and Zhenyu Dai, "DFT study of Oxidation Initiation for Different Compound in Gasoline," Journal of Clean Energy Technologies vol. 6, no. 3, pp. 242-245, 2018.
