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| DOI | 10.1016/j.atmosenv.2020.117870 |
| Atmospheric oxidation mechanism of acenaphthene initiated by OH radicals | |
| Wang L.; Wang L. | |
| 发表日期 | 2020 |
| ISSN | 1352-2310 |
| 卷号 | 243 |
| 英文摘要 | Gas-phase oxidation of PAHs can result in formation of oxygenated PAHs (OPAHs) and nitro-PAH (NPAHs) as well as a series of secondary pollutants which contribute to formation of SOA. Acenaphthene (ACE) is one of the PAHs with three rings which exists mainly as gaseous form in the atmosphere, where the oxidation is mainly initiated by reaction with OH radical. In this study, the atmospheric oxidation mechanism of ACE initiated by OH radical is investigated using high level quantum chemistry (at the ROCBS-QB3 level) and kinetic calculations, and the overall rate coefficient obtained here is in good agreement with previous experimental values. The reaction starts with OH radical additions to the C3-, C5-site and H atom abstraction from C1/C2 of ACE, and the fates of main adducts formed as ACE-n-OH (ACE3 and ACE5 in short) and R2 are further considered. ACE3 and ACE5 would react with O2 at different sites, of which all the additions are reversible. An overall effective removal rate of ~9 s−1 for ACE5 with O2 are calculated here using steady state approximately, which allows their reaction with NO2 to a relative significant extent in the atmosphere. We predicted significant 4-NACE formation from ACE5. Reaction of ACE3 with O2 is fast enough of ~107 s−1 that 9-NACE is expected to form in smaller quantities. Additionally, a number of cyclic OPAHs and multifunctional compounds are formed in the oxidation of ACE3, ACE5 and R2 under the high/low NOx concentration as observed in previous investigations. © 2020 Elsevier Ltd |
| 关键词 | AcenaphtheneNitro-PAHsOH RadicalOxidation mechanismOxygenated PAHsPAHs |
| 语种 | 英语 |
| scopus关键词 | Free radicals; Nitrogen oxides; Oxidation; Quantum chemistry; Atmospheric oxidation; Effective removals; Experimental values; Gas phase oxidation; H-atom abstraction; Kinetic calculations; Multifunctional compounds; Steady state; Atmospheric chemistry; acenaphthene; hydroxyl radical; oxygen; concentration (composition); hydroxyl radical; oxidation; PAH; reaction kinetics; steady-state equilibrium; addition reaction; Article; atmosphere; calculation; oxidation; priority journal; quantum chemistry; reaction analysis; steady state; theoretical study; Lamprididae |
| 来源期刊 | ATMOSPHERIC ENVIRONMENT
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| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/248886 |
| 作者单位 | School of Chemistry & Chemical Engineering, South China University of Technology, Guangzhou, 510640, China; Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control, South China University of Technology, Guangzhou, 510006, China |
| 推荐引用方式 GB/T 7714 | Wang L.,Wang L.. Atmospheric oxidation mechanism of acenaphthene initiated by OH radicals[J],2020,243. |
| APA | Wang L.,&Wang L..(2020).Atmospheric oxidation mechanism of acenaphthene initiated by OH radicals.ATMOSPHERIC ENVIRONMENT,243. |
| MLA | Wang L.,et al."Atmospheric oxidation mechanism of acenaphthene initiated by OH radicals".ATMOSPHERIC ENVIRONMENT 243(2020). |
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