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DOI	10.1016/j.atmosenv.2019.117110
	The oxidation mechanism of 3,4-dihydroxy-2-butanone in the aqueous phase for secondary organic aerosols formation
	Xu L.; Lv G.; Liu W.; Sun X.; Zhang C.; Li Z.
发表日期	2020
ISSN	1352-2310
卷号	221
英文摘要	3,4-dihydroxy-2-butanone (DHBO) is a major oxidation product of IEPOX and can easily be oxidized in tropospheric aqueous phase. The aqueous oxidation mechanism of DHBO has investigated by DFT and initial reaction rate constants also have calculated through TST. In the aqueous phase, the following trend in reactivity of initial reaction can be obtained: OH ≫ SO4− > NO3, which bases on the calculated rate constants (k(OH) = 1.20 × 108 L mol−1 s−1, k(SO4−) = 8.51 × 105 L mol−1 s−1 and k(NO3) = 2.86 × 105 L mol−1 s−1) at 298 K and 1 atm. After initial reaction, the major products of DHBO further react with OH radical at presence of O2. The final products include acetic acid and methylglyoxal, which are important SOA precursors. This work provides a reference for oxidation mechanism of dihydroxycarbonyl of isoprene-driven in aqueous and help understand SOA formation. © 2019 Elsevier Ltd
关键词	3,4-Dihydroxy-2-butanone (DHBO)Aqueous phase secondary organic aerosols (aqSOA)OH radical Oxidation mechanism
语种	英语
scopus关键词	Aerosols; Free radicals; Rate constants; 3,4-Dihydroxy-2-butanone (DHBO); Aqueous oxidation; Aqueous phase; Methylglyoxal; OH radical; Oxidation mechanisms; Oxidation products; Secondary organic aerosols; Oxidation; 2 butanone; 3,4 dihydroxy 2 butanone; acetic acid; hydroxyl radical; methylglyoxal; oxygen; unclassified drug; acetic acid; aerosol; aqueous solution; chemical composition; chemical compound; chemical reaction; hydroxyl radical; oxidant; oxidation; troposphere; Article; density functional theory; oxidation; priority journal; secondary organic aerosol
来源期刊	ATMOSPHERIC ENVIRONMENT
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/249491
作者单位	Environment Research Institute, Shandong University, Jinan, 250100, China; College of Biological and Environmental Engineering, Binzhou University, Binzhou, 256600, China; Center for Optics Research and Engineering (CORE), Shandong University, Qingdao, 266237, China
推荐引用方式 GB/T 7714	Xu L.,Lv G.,Liu W.,et al. The oxidation mechanism of 3,4-dihydroxy-2-butanone in the aqueous phase for secondary organic aerosols formation[J],2020,221.
APA	Xu L.,Lv G.,Liu W.,Sun X.,Zhang C.,&Li Z..(2020).The oxidation mechanism of 3,4-dihydroxy-2-butanone in the aqueous phase for secondary organic aerosols formation.ATMOSPHERIC ENVIRONMENT,221.
MLA	Xu L.,et al."The oxidation mechanism of 3,4-dihydroxy-2-butanone in the aqueous phase for secondary organic aerosols formation".ATMOSPHERIC ENVIRONMENT 221(2020).