Re-examination of the N2O+O reaction Metadata

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Title

  • Main Title Re-examination of the N2O+O reaction
  • Alternate Title Re-examination of the N₂O+O reaction

Creator

  • Author: Glarborg, Peter
    Creator Type: Personal
    Creator Info: Technical University of Denmark
  • Author: Allingham, Johanne S.
    Creator Type: Personal
    Creator Info: Technical University of Denmark
  • Author: Skov, Alexander B.
    Creator Type: Personal
    Creator Info: Technical University of Denmark
  • Author: Hashemi, Hamid
    Creator Type: Personal
    Creator Info: Technical University of Denmark
  • Author: Marshall, Paul
    Creator Type: Personal
    Creator Info: University of North Texas

Publisher

  • Name: American Chemical Society

Date

  • Creation: 2023-07-27

Language

  • English

Description

  • Content Description: This article is about how the reaction of N20 with O is a key step in consumption of nitrous oxide in thermal processes. In the present work ,the authors re-examined a wide range of experiments relevant for the N2O+O reaction through kinetic modeling, paying attention to the impact of artifacts such as impurities and surface reactions.
  • Physical Description: 36 p.

Subject

  • Keyword: activation energy
  • Keyword: impurities
  • Keyword: kinetic parameters
  • Keyword: organic reactions
  • Keyword: theoretical and computational chemistry
  • Keyword: accepted manuscript

Source

  • Journal: The Journal of Physical Chemistry A, 127(31), American Chemical Society, July 27, 2023, pp. 1-36

Citation

  • Publication Title: The Journal of Physical Chemistry A
  • Volume: 127
  • Issue: 31
  • Peer Reviewed: True

Collection

  • Name: UNT Scholarly Works
    Code: UNTSW

Institution

  • Name: UNT College of Science
    Code: UNTCS

Rights

  • Rights Access: public

Resource Type

  • Article

Format

  • Text

Identifier

  • DOI: 10.1021/acs.jpca.3c02515
  • Accession or Local Control No: n2o+o_2023_accepted_ms
  • Archival Resource Key: ark:/67531/metadc2306833

Degree

  • Academic Department: Chemistry

Note

  • Display Note: Abstract: The reaction of N2O with O is a key step in consumption of nitrous oxide in thermal processes. It has two product channels, NO + NO (R2) and N2 + O2 (R3). The rate constant for R2 has been measured both in the forward and the reverse direction at elevated temperature and is well established. However, the rate constant for the N2 + O2 channel (R3) has been difficult to quantify and has significant error limits. The direct reaction on the triplet surface has a barrier of around 40 kcal mol–1, and it is too slow for the N2 + O2 channel to have any practical significance. Recently, Pham and Lin (2022) suggested an alternative low activation energy reaction path that involves intersystem crossing and reaction on the singlet surface. In the present work, we re-examined a wide range of experiments relevant for the N2O + O reaction through kinetic modeling, paying attention to the impact of artifacts such as impurities and surface reactions. Experimental results from shock tubes and batch reactors on the final NO yield in N2O decomposition, covering temperatures of 973–2200 K and pressures of 0.013–11.5 atm, support k3 ∼ 0, consistent with the high activation energy for reaction on the triplet surface and a low probability of ISC.
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