Theoretical study on the atmospheric oxidation reaction of 2-furanaldehyde initiated by NO3 radicals

被引：3
作者：
Huang, Zixiao [1 ]
Zhao, Nan [2 ]
Ma, Xiaohui [1 ]
Xu, Fei [1 ,3 ]
Zhang, Qingzhu [1 ,4 ]
Zhuang, Tao [4 ]
Wang, Wenxing [1 ]
机构：
[1] Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China
[2] Shandong Univ, Key Lab Colloid & Interface Chem, Minist Educ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China
[3] Shandong Univ, Shenzhen Res Inst, Shenzhen 518057, Peoples R China
[4] Jinan Environm Res Acad, Jinan 250102, Shandong, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 722卷
基金：
中国国家自然科学基金;
关键词：
Furanaldehydes; Atmospheric oxidation; Reaction mechanism; Rate constants; VOLATILE ORGANIC-COMPOUNDS; CHEMICAL-REACTIONS; FURAN; AEROSOL; MECHANISMS; FURANALDEHYDES; KINETICS; SERIES;
D O I：
10.1016/j.cplett.2019.03.009
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Furanaldehydes have raised environmental attention due to their large emission and high potential to generate secondary organic aerosol. In this study, the removal process of 2-furanaldehyde initiated by NO3 in gas phase was investigated by quantum chemical calculations. The overall rate constant for trans-2-furanaldehyde initiated by NO3 is 1.04x10(-12) cm(3) molecule(-1) s(-1) at 298 K and 1 atm. The atmospheric lifetime of 2-furanaldehyde with NO3 is estimated to be 0.53 h. This study indicates that the night-time reactions of 2-furanaldehyde with NO3 could contribute to the oxidative capacity of the atmosphere, secondary organic aerosol formation and new particle formation.
引用
收藏
页码：50 / 57
页数：8
相关论文
共 36 条
  • [11] Fukui K., 1970, J PHYS CHEM
  • [12] George IJ, 2010, NAT CHEM, V2, P713, DOI [10.1038/nchem.806, 10.1038/NCHEM.806]
  • [13] Measurements of dioxin and furan emission factors from heavy-duty diesel vehicles
    Gertler, AW
    Sagebiel, JC
    Dippel, WA
    Farina, RJ
    [J]. JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION, 1998, 48 (03): : 276 - 278
  • [14] MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions
    Glowacki, David R.
    Liang, Chi-Hsiu
    Morley, Christopher
    Pilling, Michael J.
    Robertson, Struan H.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (38) : 9545 - 9560
  • [15] Grandjean P., 1990, Skin Penetration: Hazardous Chemicals at Work
  • [16] Heterogeneous atmospheric aerosol production by acid-catalyzed particle-phase reactions
    Jang, MS
    Czoschke, NM
    Lee, S
    Kamens, RM
    [J]. SCIENCE, 2002, 298 (5594) : 814 - 817
  • [17] Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals
    Ji, Li
    Ji, Shujing
    Wang, Chenchen
    Kepp, Kasper P.
    [J]. ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2018, 52 (07) : 4422 - 4431
  • [18] Jimenez E., 2015, Environment, energy and climate change I: Environmental chemistry of pollutants and wastes
  • [19] Organic aerosol and global climate modelling: a review
    Kanakidou, M
    Seinfeld, JH
    Pandis, SN
    Barnes, I
    Dentener, FJ
    Facchini, MC
    Van Dingenen, R
    Ervens, B
    Nenes, A
    Nielsen, CJ
    Swietlicki, E
    Putaud, JP
    Balkanski, Y
    Fuzzi, S
    Horth, J
    Moortgat, GK
    Winterhalter, R
    Myhre, CEL
    Tsigaridis, K
    Vignati, E
    Stephanou, EG
    Wilson, J
    [J]. ATMOSPHERIC CHEMISTRY AND PHYSICS, 2005, 5 : 1053 - 1123
  • [20] Gas-phase rate constants for the reaction of NO3 radicals with furan and methyl-substituted furans
    Kind, I
    Berndt, T
    Boge, O
    Rolle, W
    [J]. CHEMICAL PHYSICS LETTERS, 1996, 256 (06) : 679 - 683
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