Identification of the Criegee intermediate reaction network in ethylene ozonolysis: Impact on energy conversion strategies and atmospheric chemistry

Rousso, Aric C.; Hansen, Nils; Jasper, Ahren W.; Ju, Yiguang

doi:10.1039/C9CP00473D

Identification of the Criegee intermediate reaction network in ethylene ozonolysis: Impact on energy conversion strategies and atmospheric chemistry

Journal Article · Fri Mar 08 00:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C9CP00473D· OSTI ID:1499034

Rousso, Aric C. ^[1]; Hansen, Nils ^[2]; Jasper, Ahren W. ^[3]; Ju, Yiguang ^[1]

Princeton Univ., Princeton, NJ (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

The reaction network of the simplest Criegee Intermediate (CI) CH2OO has been studied experimentally during the ozonolysis of ethylene. The results provide valuable information about plasma- and ozone-assisted combustion processes and atmospheric aerosol formation. A network of CI reactions was identified, which can be described best by the sequential addition of CI with ethylene, water, formic acid, and other molecules containing hydroxy, aldehyde, and hydroperoxy functional groups. Species resulting from as many as four sequential CI addition reactions were observed, and these species are highly oxygenated oligomers that are known components of secondary organic aerosols in the atmosphere. Insights into these reaction pathways were obtained from a near-atmsopheric pressure jet-stirred reactor coupled to a high-resolution molecular-beam mass spectrometer. The mass spectrometer employs single-photon ionization with synchrotron-generated, tunable vacuum-ultraviolet radiation to minimize fragmentation via near-threshold ionization and to observe mass-selected photoionization efficiency (PIE) curves. Species identification is supported by comparisons of the mass-selected, experimentally observed photo-ionization thresholds with theoretical calculations for the ionization energies. A variety of multi-functional peroxide species are identified, including hydroxymethyl hydroperoxide (HOCH2OOH), hydroperoxymethyl formate (HOOCH2OCHO), methoxymethyl hydroperoxide (CH3OCH2OOH), ethoxymethyl hydroperoxide (C2H5OCH2OOH), 2-hydroxyethyl hydroperoxide (HOC2H4OOH), dihydroperoxy methane (HOOCH2OOH), and 1-hydroperoxypropan-2-one [CH3C(=O)CH2OOH]. A semi-quantitative analysis of the signal intensities as function of successive CI additions and temperature provides mechanistic insights and valuable information for future modeling work of the associated energy conversion processes and atmospheric chemistry. Furthermore this work provides further evidence that the CI is a key intermediate in the formation of oligomeric species via the formation of hydroperoxides.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL); Argonne National Laboratory (ANL), Argonne, IL (United States); Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; AC04-94AL85000; NA0003525; SC0014664

OSTI ID:: 1499034

Alternate ID(s):: OSTI ID: 1502272
OSTI ID: 1510321

Report Number(s):: SAND--2019-2145J; 672943

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 21; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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