Journal Article

FZJ-2018-00678

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Mechanism and kinetics for the reaction of fulminic acid, HCNO, with an amino radical, NH 2

Nguyen, H. M. T. (Corresponding author) ; Nguyen, T. N. ; Vereecken, L.FZJ*

2018
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/23333  doi:10.1016/j.combustflame.2017.11.028

Abstract: The reaction of fulminic acid, HCNO, with NH2 radicals was studied using quantum chemical and theoretical kinetic methodologies. B3LYP/6-311++G(3df,2p) calculations combined with CCSD(T) energy calculations at the basis set limit reveal a complex potential energy surface, where only two entrance channels contribute significantly to the product formation. Transition state theory and RRKM master equation calculations find a rate coefficient ranging from 7.2 × 10-12 cm3 molecule−1 s−1 at room temperature, to > 1 × 10−10 cm3 molecule−1 s−1 at 3000 K. Despite a reduced efficiency in product formation due to fast redissociation of the adducts to the reactants at high temperatures, the title reaction can thus be an efficient sink for HCNO at combustion temperatures in nitrogen-rich environments. At 1 bar and below, H2NCO + NO is the dominant product, with H2NCN + OH and HCN + NHOH contributing weakly. This work presents rate coefficients and product distributions for the temperature range 300–3000 K, and pressure range of 10−3–103 bar; a brute-force error analysis examines the expected uncertainty interval for these predictions.

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Contributing Institute(s):

1. Troposphäre (IEK-8)

Research Program(s):

1. 243 - Tropospheric trace substances and their transformation processes (POF3-243) (POF3-243)

Appears in the scientific report 2018

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Database coverage:
; ; Current Contents - Engineering, Computing and Technology ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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