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

Mohammednoor Altarawneh; Bogdan Z. Dlugogorski; Eric M. Kennedy; John C. Mackie

doi:10.1016/j.combustflame.2009.12.020

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

Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Eric M. Kennedy, John C. Mackie

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1325-1330
Number of pages	6
Journal	Combustion and Flame
Volume	157
Issue number	7
DOIs	https://doi.org/10.1016/j.combustflame.2009.12.020
Publication status	Published - Jul 2010
Externally published	Yes

Keywords

Kinetic mechanism
Low-temperature oxidation
Oxidation of benzene
Rate constants for elementary reactions
Reactions involving HO radical

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Fuel Technology
Energy Engineering and Power Technology
Physics and Astronomy(all)

Access to Document

10.1016/j.combustflame.2009.12.020

Cite this

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title = "Theoretical study of reactions of HO2 in low-temperature oxidation of benzene",

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.",

keywords = "Kinetic mechanism, Low-temperature oxidation, Oxidation of benzene, Rate constants for elementary reactions, Reactions involving HO radical",

author = "Mohammednoor Altarawneh and Dlugogorski, {Bogdan Z.} and Kennedy, {Eric M.} and Mackie, {John C.}",

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AU - Altarawneh, Mohammednoor

AU - Dlugogorski, Bogdan Z.

AU - Kennedy, Eric M.

AU - Mackie, John C.

N1 - Funding Information: This research has been supported by a Grant from the Australian Research Council .

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N2 - 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.

AB - 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.

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KW - Low-temperature oxidation

KW - Oxidation of benzene

KW - Rate constants for elementary reactions

KW - Reactions involving HO radical

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