| Title: | "A theoretical study on gas-phase reactions of acrylic acid with chlorine atoms: mechanism, kinetics, and insights" |
| Author(s): | Sun J; Chu H; Wu W; Chen F; Sun Y; Liu J; Shao Y; Tang Y; |
| Address: | "Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, College of Chemistry and Chemical Engineering, Hubei Normal University, Cihu Road 11, Huangshi, 435002, Hubei, People's Republic of China. sunjy231@gmail.com. Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, College of Chemistry and Chemical Engineering, Hubei Normal University, Cihu Road 11, Huangshi, 435002, Hubei, People's Republic of China. College of Foreign Languages, Hubei Normal University, Cihu Road 11, Huangshi, 435002, Hubei, People's Republic of China. School of Materials Science and Engineering, PCFM Lab, Sun Yat-sen University, Guangzhou, 510275, People's Republic of China. shaoyx@whu.edu.cn. School of Environmental and municipal Engineering, Qingdao University of Technology, Fushun Road 11, Qingdao, 266033, Shandong, People's Republic of China" |
| Journal Title: | Environ Sci Pollut Res Int |
| DOI: | 10.1007/s11356-020-08100-z |
| ISSN/ISBN: | 1614-7499 (Electronic) 0944-1344 (Linking) |
| Abstract: | "Chlorine atoms initiated oxidation reactions are significant for the removal of typical volatile organic compounds (VOCs) in the atmosphere. The intrinsic mechanisms of CH(2)=CHCOOH + Cl reaction have been carried out at the CCSD(T)/cc-pVTZ//M06-2X/6-311++G(d,p) level. There are hydrogen abstraction and C-addition pathways on potential energy surfaces. By analyses, the addition intermediates of IM1(ClCH(2)CHCOOH) and IM2(CH(2)CHClCOOH) are found to be dominant. The secondary reactions of IM1 and IM2 have been discussed in the presence of O(3), O(2), NO, and NO(2). And we have also investigated the degradation mechanisms of ClCH(2)CHO(2)COOH with NO, NO(2), and self-reaction. Moreover, the atmospheric kinetics has been calculated by the variable reaction coordinate transition-state theory (VRC-TST). As a result, the rate constants show negative temperature and positive pressure dependence. The atmospheric lifetime and global warming potentials of acrylic acid have been calculated. Overall, the current study elucidates a new mechanism for the atmospheric reaction of chlorine atoms with acrylic acid" |
| Keywords: | *Acrylates Atmosphere *Chlorine Kinetics Acrylic acid Atmospheric lifetime Mechanism NOx and O2; |
| Notes: | "MedlineSun, Jingyu Chu, Han Wu, Wenzhong Chen, Fang Sun, Yanan Liu, Jiangyan Shao, Youxiang Tang, Yizhen eng Nos.21507027 and 41775119/National Natural Science Foundation of China/ Germany 2020/02/24 Environ Sci Pollut Res Int. 2020 May; 27(13):15772-15784. doi: 10.1007/s11356-020-08100-z. Epub 2020 Feb 22" |
