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Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides

文献类型：期刊论文

作者Chen, Long1,2,5; Huang, Yu1,2,5; Xue, Yonggang1,2,5; Shen, Zhenxing3; Cao, Junji1,2,5; Wang, Wenliang4
刊名ATMOSPHERIC CHEMISTRY AND PHYSICS
出版日期2019-04-02
卷号19期号:6页码:4075-4091
ISSN号1680-7316
DOI10.5194/acp-19-4075-2019
通讯作者Huang, Yu(huangyu@ieecas.cn) ; Cao, Junji(cao@loess.llqg.ac.cn)
英文摘要Although secondary organic aerosol (SOA) is a major component of PM2.5 and organic aerosol (OA) particles and therefore profoundly influences air quality, climate forcing, and human health, the mechanism of SOA formation via Criegee chemistry is poorly understood. Herein, we perform high-level theoretical calculations to study the gasphase reaction mechanism and kinetics of four Criegee intermediate (CI) reactions with four hydroxyalkyl hydroperoxides (HHPs) for the first time. The calculated results show that the consecutive reactions of CIs with HHPs are both thermochemically and kinetically favored, and the oligomers contain CIs as chain units. The addition of an -OOH group in HHPs to the central carbon atom of CIs is identified as the most energetically favorable channel, with a barrier height strongly dependent on both CI substituent number (one or two) and position (syn- or anti-). In particular, the introduction of a methyl group into the anti-position significantly increases the rate coefficient, and a dramatic decrease is observed when the methyl group is introduced into the synposition. These findings are expected to broaden the reactivity profile and deepen our understanding of atmospheric SOA formation processes.
WOS关键词SECONDARY ORGANIC AEROSOL ; GAS-PHASE OZONOLYSIS ; CONFORMER-DEPENDENT REACTIVITY ; DENSITY FUNCTIONALS ; UNIMOLECULAR DECAY ; ALKENE OZONOLYSIS ; CARBONYL OXIDES ; SULFUR-DIOXIDE ; WATER CLUSTERS ; OH RADICALS
资助项目National Key Research and Development Program of China[2016YFA0203000] ; National Natural Science Foundation of China[41805107] ; National Natural Science Foundation of China[41573138] ; National Natural Science Foundation of China[21473108] ; Key Project of International Cooperation of the Chinese Academy of Sciences[GJHZ1543] ; Research Grants Council of Hong Kong[PolyU 152083/14E] ; Open Foundation of State Key Laboratory of Loess and Quaternary Geology[SKL-LQG1627] ; Shaanxi Province Postdoctoral Science Foundation[2017BSHEDZZ62] ; Hundred Talents Program of the Chinese Academy of Sciences
WOS研究方向Meteorology & Atmospheric Sciences
语种英语
WOS记录号WOS:000463091600002
出版者COPERNICUS GESELLSCHAFT MBH
资助机构National Key Research and Development Program of China ; National Natural Science Foundation of China ; Key Project of International Cooperation of the Chinese Academy of Sciences ; Research Grants Council of Hong Kong ; Open Foundation of State Key Laboratory of Loess and Quaternary Geology ; Shaanxi Province Postdoctoral Science Foundation ; Hundred Talents Program of the Chinese Academy of Sciences
源URL[http://ir.ieecas.cn/handle/361006/14223]  
专题地球环境研究所_粉尘与环境研究室
第四纪科学与全球变化卓越创新中心
通讯作者Huang, Yu; Cao, Junji
作者单位1.CAS Ctr Excellence Quaternary Sci & Global Change, Xian 710061, Shaanxi, Peoples R China
2.Chinese Acad Sci, Inst Earth Environm, State Key Lab Loess & Quaternary Geol, Xian 710061, Shaanxi, Peoples R China
3.Xi An Jiao Tong Univ, Dept Environm Sci & Engn, Xian 710049, Shaanxi, Peoples R China
4.Shaanxi Normal Univ, Sch Chem & Chem Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710119, Shaanxi, Peoples R China
5.Chinese Acad Sci, Inst Earth Environm, Key Lab Aerosol Chem & Phys, Xian 710061, Shaanxi, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Long,Huang, Yu,Xue, Yonggang,et al. Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides[J]. ATMOSPHERIC CHEMISTRY AND PHYSICS,2019,19(6):4075-4091.
APA Chen, Long,Huang, Yu,Xue, Yonggang,Shen, Zhenxing,Cao, Junji,&Wang, Wenliang.(2019).Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides.ATMOSPHERIC CHEMISTRY AND PHYSICS,19(6),4075-4091.
MLA Chen, Long,et al."Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides".ATMOSPHERIC CHEMISTRY AND PHYSICS 19.6(2019):4075-4091.

入库方式： OAI收割

来源：地球环境研究所

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