标题：Theoretical study on the atmospheric oxidation reaction of 2-furanaldehyde initiated by NO3 radicals
作者：Huang, Zixiao; Zhao, Nan; Ma, Xiaohui; Xu, Fei; Zhang, Qingzhu; Zhuang, Tao; Wang, Wenxing
作者机构：[Huang, Zixiao; Ma, Xiaohui; Xu, Fei; Zhang, Qingzhu; Wang, Wenxing] Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China.; [Zhao, Nan] 更多
通讯作者地址：[Zhuang, T]Jinan Environm Res Acad, Jinan 250102, Shandong, Peoples R China.
来源：CHEMICAL PHYSICS LETTERS
关键词：Furanaldehydes; Atmospheric oxidation; Reaction mechanism; Rate; constants
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.