DOI: 10.1016/j.atmosenv.2019.117110
论文题名: The oxidation mechanism of 3,4-dihydroxy-2-butanone in the aqueous phase for secondary organic aerosols formation
作者: Xu L. ; Lv G. ; Liu W. ; Sun X. ; Zhang C. ; Li Z.
刊名: Atmospheric Environment
ISSN: 1352-2310
出版年: 2020
卷: 221 语种: 英语
英文关键词: 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
学科: 3,4-Dihydroxy-2-butanone (DHBO)
; Aqueous phase secondary organic aerosols (aqSOA)
; OH radical
; Oxidation mechanism
中文摘要: 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 Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/160660
Appears in Collections: 气候变化与战略
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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
Recommended Citation:
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]. Atmospheric Environment,2020-01-01,221