- Title
- Theoretical study of reactions of HO₂ in low-temperature oxidation of benzene
- Creator
- Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.; Kennedy, Eric M.; Mackie, John C.
- Relation
- Combustion and Flame Vol. 157, Issue 7, p. 1325-1330
- Publisher Link
- http://dx.doi.org/10.1016/j.combustflame.2009.12.020
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2010
- Description
- 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.
- Subject
- low-temperature oxidation; oxidation of benzene; reactions involving HO₂ radical; rate constants for elementary reactions; kinetic mechanism
- Identifier
- http://hdl.handle.net/1959.13/921622
- Identifier
- uon:9349
- Identifier
- ISSN:0010-2180
- Language
- eng
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