Re-Examination of the NO + O Reaction.

J Phys Chem A

Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas, 1155 Union Circle #305070, Denton, Texas 76203-5017, United States.

Published: August 2023

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Article Abstract

The reaction of NO with O is a key step in consumption of nitrous oxide in thermal processes. It has two product channels, NO + NO (R2) and N + O (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 N + O 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, and it is too slow for the N + O 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 NO + 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 NO decomposition, covering temperatures of 973-2200 K and pressures of 0.013-11.5 atm, support ∼ 0, consistent with the high activation energy for reaction on the triplet surface and a low probability of ISC.

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http://dx.doi.org/10.1021/acs.jpca.3c02515DOI Listing

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