Competition between HO2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective
文献类型：期刊论文
| 作者 | Chen, Long1,2; Wang, Wenliang3; Cao, Junji1,2; Xue, Yonggang1,2; Huang, Yu1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017-09-21 |
| 卷号 | 121期号:37页码:6981-6991 |
| DOI | 10.1021/acs.jpca.7b05951 |
| 文献子类 | Article |
| 英文摘要 | 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关键词 | CRIEGEE INTERMEDIATE CH2OO ; SECONDARY ORGANIC AEROSOL ; GAS-PHASE OZONOLYSIS ; CARBONYL-OXIDE ; ATMOSPHERIC CHEMISTRY ; HYDROGEN ABSTRACTION ; AIR/WATER INTERFACE ; AQUEOUS INTERFACES ; HYDROXYL RADICALS ; WATER CLUSTERS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000411771900013 |
| 源URL | [http://ir.ieecas.cn/handle/361006/5418]  |
| 专题 | 地球环境研究所_粉尘与环境研究室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Earth Environm, State Key Lab Loess & Quaternary Geol, Xian 710061, Shaanxi, Peoples R China 2.Chinese Acad Sci, Inst Earth Environm, Key Lab Aerosol Chem & Phys, 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 |
| 推荐引用方式 GB/T 7714 | Chen, Long,Wang, Wenliang,Cao, Junji,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,Wang, Wenliang,Cao, Junji,Xue, Yonggang,&Huang, Yu.(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. |
入库方式： OAI收割
来源：地球环境研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。