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DOI	10.1016/j.atmosenv.2020.117876
	The hydrolysis of NO2 dimer in small clusters of sulfuric acid: A potential source of nitrous acid in troposphere
	Zhang T.; Wen M.; Cao X.; Zhang Y.; Zeng Z.; Guo X.; Zhao C.; Lily M.; Wang R.
发表日期	2020
ISSN	1352-2310
卷号	243
英文摘要	Hydrolysis of NO2 dimer is of great interest in atmospheric chemistry because it can form HONO, a major source of OH in polluted urban atmospheres. Herein, the reaction mechanism and kinetics for the hydrolysis of trans-ONONO2 (the favorable route in the hydrolysis of NO2 dimer) catalyzed by catalyst X (X = H2SO4, H2SO4⋯H2O, and (H2SO4)2) have been studied theoretically. The calculated results show that the addition of X not only increases the stabilization energy of the reactant complex, but also decreases the energy barrier by over 7.0 kcal⋅mol−1. Kinetic simulations show that H2SO4⋯H2O exerts the strongest catalytic role as compared with H2SO4, and (H2SO4)2 with its pseudo-first-order rate constant kt′(SW) respectively larger by 6–5 and 10–11 orders of magnitude. Additionally, compared with the rate constant of t-ONONO2 + H2O reaction, the kt′(SW) of t-ONONO2 + H2SO4···(H2O)2 reaction increase by 13 times at 298 K. Therefore, the present work may suggest that formation of nitrous acid from the hydrolysis reaction of t-N2O4 is promoted significantly by pre-existing aerosols of small clusters of sulfuric acid. © 2020 Elsevier Ltd
关键词	Catalytic hydrolysis Hydrogen transfer NO2 dimer Reaction mechanism and kinetics Small clusters of sulfuric acid
语种	英语
scopus关键词	Atmospheric chemistry; Dimers; Nitrogen oxides; Rate constants; Sulfuric acid; Hydrolysis reaction; Kinetic simulation; Orders of magnitude; Potential sources; Pseudo first order rate constants; Reaction mechanism; Stabilization energy; Urban atmospheres; Hydrolysis; dimer; nitrogen dioxide; nitrous acid; sulfuric acid; atmospheric chemistry; cluster analysis; hydrolysis; nitrogen oxides; nitrous acid; pollutant source; sulfuric acid; troposphere; urban pollution; aerosol; Article; catalysis; catalyst; chemical reaction kinetics; energy; first order rate constant; hydrolysis; priority journal; rate constant; reaction analysis; simulation; troposphere
来源期刊	ATMOSPHERIC ENVIRONMENT
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/248892
作者单位	Institute of Theoretical and Computational Chemistry, Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, Shaanxi 723001, China; Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai, 200433, China; Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi 710062, China
推荐引用方式 GB/T 7714	Zhang T.,Wen M.,Cao X.,et al. The hydrolysis of NO2 dimer in small clusters of sulfuric acid: A potential source of nitrous acid in troposphere[J],2020,243.
APA	Zhang T..,Wen M..,Cao X..,Zhang Y..,Zeng Z..,...&Wang R..(2020).The hydrolysis of NO2 dimer in small clusters of sulfuric acid: A potential source of nitrous acid in troposphere.ATMOSPHERIC ENVIRONMENT,243.
MLA	Zhang T.,et al."The hydrolysis of NO2 dimer in small clusters of sulfuric acid: A potential source of nitrous acid in troposphere".ATMOSPHERIC ENVIRONMENT 243(2020).