Journal article
Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
Combustion and Flame, Vol.157(7), pp.1325-1330
2010
Abstract
We have generated a set of thermodynamic and kinetic parameters for the reactions involving HO2 in the very early stages of benzene oxidation at low temperatures using density functional theory (DFT). In particular, we report the rate constants for the reactions of HO2 with benzene and phenyl. The calculated reaction rate constant for the abstraction of H-C6H5 by HO2 is found to be in good agreement with the limited experimental values. HO2 addition to benzene is found to be more important than direct abstraction. We show that the reactions of HO2 with the phenyl radical generate the propagating radical OH in a highly exoergic reaction. The results presented herein should be useful in modeling the oxidation of aromatic compounds at low temperatures.
Details
- Title
- Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
- Authors/Creators
- M. Altarawneh (Author/Creator)B.Z. Dlugogorski (Author/Creator)E.M. Kennedy (Author/Creator)J.C. Mackie (Author/Creator)
- Publication Details
- Combustion and Flame, Vol.157(7), pp.1325-1330
- Publisher
- Elsevier Inc
- Identifiers
- 991005540554507891
- Copyright
- © 2010 The Combustion Institute.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 7 Engineering & Materials Science
- 7.177 Combustion
- 7.177.238 Combustion Dynamics
- Web Of Science research areas
- Energy & Fuels
- Engineering, Chemical
- Engineering, Mechanical
- Engineering, Multidisciplinary
- Thermodynamics
- ESI research areas
- Engineering