Barrierless HONO and HOS(O)2-NO2Formation via NH3-Promoted Oxidation of SO2by NO2

doi:10.1021/acs.jpca.1c00539

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	Barrierless HONO and HOS(O)2-NO2Formation via NH3-Promoted Oxidation of SO2by NO2
	Wang, Guoying 1; Ma, Shangrong 1; Niu, Xiuli 2; Chen, Xuefu 1; Liu, Fengshuo 1; Li, Xin 1; Li, Lan 1; Shi, Gaofeng 1; Wu, Zhijun 3
刊名	Journal of Physical Chemistry A
	2021-04-01
卷号	125 期号:12 页码:2666-2672
关键词	Air quality Ammonia Atmospheric chemistry Molecular dynamics Molecules Nitrogen oxides Reaction kinetics Sulfur dioxide Troposphere Water pollution Ab initio molecular dynamics simulation Air quality models Correlation analysis Field observations New mechanisms Nitrogen dioxides Observational study Weak interactions
ISSN号	10895639
DOI	10.1021/acs.jpca.1c00539
英文摘要	In the troposphere, the knowledge about nitrous acid (HONO) sources is incomplete. The missing source of sulfate and fine particles cannot be explained during haze events. Air quality models cannot predict high levels of secondary fine-particle pollution. Despite extensive studies, one challenging issue in atmospheric chemistry is identifying the source of HONO. Here, we present direct ab initio molecular dynamics simulation evidence and typical air pollution events of the formation of gaseous HONO, nitrogen dioxide/hydrogen sulfite (HOS(O)2-NO2 or NO2-HSO3) from nitrogen dioxide (NO2), sulfur dioxide (SO2), water (H2O), and ammonia (NH3) molecules in a proportion of 2:1:3:3. The reactions show a new mechanism for the formation of HONO and NO2-HSO3 in the troposphere, especially when the concentration of NO2, SO2, H2O, and NH3 is high (e.g., 2:1:3:3 or higher) in the air. Contrary to the proportion NO2, SO2, H2O, and NH3 equaling to 1:1:3:1 and 1:1:3:2, the proportion (2:1:3:3) enables barrierless reactions and weak interactions between molecules via the formation of HONO, NO2-HSO3, and NH3/H2O. In addition, field observations are carried out, and the measured data are summarized. Correlation analysis supported the conversion of NO2 to HONO during observational studies. The weak interactions promote proton transfer, resulting in the generation of HONO, NO2-HSO3, and NH3/H2O pairs. © 2021 American Chemical Society.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	American Chemical Society
WOS记录号	WOS:000636918400027
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150944]
专题	石油化工学院
作者单位	1.School of Petrochemical Engineering, Lanzhou University of Technology, Lanzhou; 730050, China; 2.Gansu Food Inspection and Research Institute, Lanzhou; 730050, China; 3.State Key Joint Laboratory of Environment Simulation and Pollution Control (Peking University), College of Environmental Sciences and Engineering, Peking University, Beijing; 100871, China
推荐引用方式 GB/T 7714	Wang, Guoying,Ma, Shangrong,Niu, Xiuli,et al. Barrierless HONO and HOS(O)2-NO2Formation via NH3-Promoted Oxidation of SO2by NO2[J]. Journal of Physical Chemistry A,2021,125(12):2666-2672.
APA	Wang, Guoying.,Ma, Shangrong.,Niu, Xiuli.,Chen, Xuefu.,Liu, Fengshuo.,...&Wu, Zhijun.(2021).Barrierless HONO and HOS(O)2-NO2Formation via NH3-Promoted Oxidation of SO2by NO2.Journal of Physical Chemistry A,125(12),2666-2672.
MLA	Wang, Guoying,et al."Barrierless HONO and HOS(O)2-NO2Formation via NH3-Promoted Oxidation of SO2by NO2".Journal of Physical Chemistry A 125.12(2021):2666-2672.