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Competition between HO2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective
Chen, Long1,2; Huang, Yu1,2; Xue, Yonggang1,2; Cao, Junji1,2; Wang, Wenliang3
2017-09-21
发表期刊JOURNAL OF PHYSICAL CHEMISTRY A
卷号121期号:37页码:6981-6991
文章类型Article
摘要Understanding Criegee chemistry has become one of the central topics in atmospheric studies recently. Ozonolysis of unsaturated hydrocarbons is believed to be an important pathway of secondary organic aerosol (SOA). However, the SOA formation mechanisms via Criegee chemistry are still poorly understood. Here, we systematically study the competition between HO2 and H2O2 reactions with CH2OO/anti-CH3CHOO in the oligomer formations. The calculated results show that oligomers having Criegee intermediates as the chain units are produced by the sequential addition of Criegee intermediates (CIs) to HO2 and H2O2 molecules. The addition reactions are predicted to be strongly exothermic, and the apparent activation barriers are estimated to be negative, suggesting that these reactions are feasible both thermochemically and dynamically. Compared to the barriers of 4CH(2)OO + HO2 and 4CH(2)OO + H2O2 reactions, it can be found that the first two CH2OO addition reactions in the former case are favored, while the last two CH2OO addition reactions in the latter case are preferable. A similar conclusion is also obtained from those of the 4anti-CH3CHOO + HO2/H2O2 systems. The mechanistic insights can motivate future experimental studies of the effect of longer-chain CIs on the formation of SOA, which plays an important role on air quality and climate change.
WOS标题词Science & Technology ; Physical Sciences
DOI10.1021/acs.jpca.7b05951
关键词[WOS]CRIEGEE INTERMEDIATE CH2OO ; SECONDARY ORGANIC AEROSOL ; GAS-PHASE OZONOLYSIS ; CARBONYL-OXIDE ; ATMOSPHERIC CHEMISTRY ; HYDROGEN ABSTRACTION ; AIR/WATER INTERFACE ; AQUEOUS INTERFACES ; HYDROXYL RADICALS ; WATER CLUSTERS
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000411771900013
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ieecas.cn/handle/361006/5418
专题粉尘与环境研究室
作者单位1.Chinese Acad Sci, Inst Earth Environm, Key Lab Aerosol Chem & Phys, 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.Shaanxi Normal Univ, Sch Chem & Chem Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710119, Shaanxi, Peoples R China
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Chen, Long,Huang, Yu,Xue, Yonggang,et al. Competition between HO2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(37):6981-6991.
APA Chen, Long,Huang, Yu,Xue, Yonggang,Cao, Junji,&Wang, Wenliang.(2017).Competition between HO2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective.JOURNAL OF PHYSICAL CHEMISTRY A,121(37),6981-6991.
MLA Chen, Long,et al."Competition between HO2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective".JOURNAL OF PHYSICAL CHEMISTRY A 121.37(2017):6981-6991.
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