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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume121Issue:37Pages:6981-6991
SubtypeArticle
AbstractUnderstanding 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 HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpca.7b05951
WOS KeywordCRIEGEE INTERMEDIATE CH2OO ; SECONDARY ORGANIC AEROSOL ; GAS-PHASE OZONOLYSIS ; CARBONYL-OXIDE ; ATMOSPHERIC CHEMISTRY ; HYDROGEN ABSTRACTION ; AIR/WATER INTERFACE ; AQUEOUS INTERFACES ; HYDROXYL RADICALS ; WATER CLUSTERS
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000411771900013
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ieecas.cn/handle/361006/5418
Collection粉尘与环境研究室
Affiliation1.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
Recommended Citation
GB/T 7714
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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