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 journalArticlepeer-review

15 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 languageEnglish
Pages (from-to)1325-1330
Number of pages6
JournalCombustion and Flame
Volume157
Issue number7
DOIs
Publication statusPublished - Jul 2010
Externally publishedYes

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)

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