Theoretical study of reactions of HO₂ in low-temperature oxidation of benzene

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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