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Decomposition kinetics for HONO and HNO2

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Abstract

This work presents a detailed investigation into the isomerization and decomposition of HONO and HNO2. State-of-the-art electronic structure theory is used to compute the HNO2 potential energy surface. Temperature and pressure dependent rate coefficients are computed using microcanonical rate theory and the master equation. The electronic structure theory properties are optimized against the relevant experimental data. A novel strategy was developed to incorporate uncertainty in the minimum energy pathway into the optimized mechanism. The new mechanism is in excellent agreement with all available experimental data for H + NO2 → OH + NO and OH + NO → HONO. The calculations identify OH + NO as the dominant products for HNO2, which were neglected from all previous mechanisms in the literature.

Graphical abstract: Decomposition kinetics for HONO and HNO2

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Publication details

The article was received on 12 Sep 2018, accepted on 19 Nov 2018 and first published on 29 Nov 2018


Article type: Paper
DOI: 10.1039/C8RE00201K
Citation: React. Chem. Eng., 2019, Advance Article
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    Decomposition kinetics for HONO and HNO2

    X. Chen, M. E. Fuller and C. Franklin Goldsmith, React. Chem. Eng., 2019, Advance Article , DOI: 10.1039/C8RE00201K

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