| Title: | Assessing the role of mineral particles in the atmospheric photooxidation of typical carbonyl compound |
| Author(s): | Ji Y; Chen X; Xiao Y; Ji Y; Zhang W; Wang J; Chen J; Li G; An T; |
| Address: | "Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution control, Key Laboratory of City Cluster Environmental Safety and Green development, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006, China. Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution control, Key Laboratory of City Cluster Environmental Safety and Green development, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006, China. Electronic address: jiym@gdut.edu.cn" |
| DOI: | 10.1016/j.jes.2020.12.026 |
| ISSN/ISBN: | 1001-0742 (Print) 1001-0742 (Linking) |
| Abstract: | "Mineral particles are ubiquitous in the atmosphere and exhibit an important effect on the photooxidation of volatile organic compounds (VOCs). However, the role of mineral particles in the photochemical oxidation mechanism of VOCs remains unclear. Hence, the photooxidation reactions of acrolein (ARL) with OH radical (OH) in the presence and absence of SiO(2) were investigated by theoretical approach. The gas-phase reaction without SiO(2) has two distinct pathways (H-abstraction and OH-addition pathways), and carbonyl-H-abstraction is the dominant pathway. In the presence of SiO(2), the reaction mechanism is changed, i.e., the dominant pathway from carbonyl-H-abstraction to OH-addition to carbonyl C-atom. The energy barrier of OH-addition to carbonyl C-atom deceases 21.33 kcal/mol when SiO(2) is added. Carbonyl H-atom of ARL is occupied by SiO(2) via hydrogen bond, and carbonyl C-atom is activated by SiO(2). Hence, the main product changes from H-abstraction product to OH-adduct in the presence of SiO(2). The OH-adduct exhibits a thermodynamic feasibility to yield HO(2) radical and carboxylic acid via the subsequent reactions with O(2), with implications for O(3) formation and surface acidity of mineral particles" |
| Keywords: | Atmosphere *Hydroxyl Radical Kinetics Minerals *Silicon Dioxide Acrolein Mineral particles Photochemical oxidation Reaction mechanism; |
| Notes: | "MedlineJi, Yongpeng Chen, Xingyu Xiao, Yuqi Ji, Yuemeng Zhang, Weina Wang, Jiaxin Chen, Jiangyao Li, Guiying An, Taicheng eng Netherlands 2021/06/17 J Environ Sci (China). 2021 Jul; 105:56-63. doi: 10.1016/j.jes.2020.12.026. Epub 2021 Jan 14" |
