Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/921622

OpenURL Link
Title
Theoretical study of reactions of HO₂ in low-temperature oxidation of benzene
Author/Creator
Altarawneh, Mohammednoor;  Dlugogorski, Bogdan Z.;  Kennedy, Eric M.;  Mackie, John C.
Institution
The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
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.
Relation
Combustion and Flame Vol. 157, Issue 7, p. 1325-1330
Publisher Link
http://dx.doi.org/10.1016/j.combustflame.2009.12.020
Date
2010
Publisher
Elsevier
Keyword(s)
low-temperature oxidation;  oxidation of benzene;  reactions involving HO₂ radical;  rate constants for elementary reactions;  kinetic mechanism
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/921622
Identifier
ISSN:0010-2180
Reviewed
Reviewed
22 Visitors 25 Hits 0 Downloads
Save/E-mail Citation
Citation Format
E-mail Address
Subject
"Combustion and Flame"
 
OR