globalchange  > 气候变化与战略
DOI: 10.1016/j.atmosenv.2020.117559
论文题名:
Investigating the photolysis of NO2 and influencing factors by using a DFT/TD-DFT method
作者: Wang X.; Zhou L.; Liu Y.; Zhang K.; Xiu G.
刊名: Atmospheric Environment
ISSN: 1352-2310
出版年: 2020
卷: 230
语种: 英语
学科: Carbonaceous surface ; DFT/TD-DFT ; Nitrogen dioxide ; Photolysis ; Water
中文摘要: Photo-dissociation of NO2 plays a very important role in atmospheric chemistry, e.g., it affects the O3 level. In the present work, density-functional theory (DFT) and time-dependent density-functional theory (TD-DFT) were applied to investigate the detailed dissociation process of NO2. Initially, ultraviolet–visible spectra were predicted by using TD-DFT at the 6-311G (d,p) level with different exchange correlation functionals. Among the functionals studied, CAM-B3LYP was found to show the best agreement with the experimental data. Exogenous energy is required for the initial step of NO2 photo-dissociation, at which point a NO2 molecule is excited to the excited state. Then, a N⋯O bond-breaking process occurs spontaneously. In addition, the potential impact of atmospheric constituents including water and a solid carbonaceous surface on such reaction were further evaluated. The presence of water molecules can increase the activation energy, resulting in a lower photolysis frequency, while a carbonaceous surface may exhibit nearly no effect on NO2 photo-dissociation. The present study provides a novel strategy for furthering our understanding of the photochemical behavior of NO2. © 2020 Elsevier Ltd
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被引频次[WOS]:3   [查看WOS记录]     [查看WOS中相关记录]
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/160344
Appears in Collections:气候变化与战略

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作者单位: State Environmental Protection Key Laboratory of Integrated Surface Water-Groundwater Pollution Control, School of the Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen, 518055, China; Guangdong Provincial Key Laboratory of Soil and Groundwater Pollution Control, School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen, 518055, China; State Environmental Protection Key Lab of Environmental Risk Assessment and Control on Chemical Processes. School of Resources & Environmental Engineering, East China University of Science and Technology, Shanghai, 200237, China; College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen, 518060, China; School of Environmental and Chemical Engineering, Shanghai University, Shanghai, 200444, China

Recommended Citation:
Wang X.,Zhou L.,Liu Y.,et al. Investigating the photolysis of NO2 and influencing factors by using a DFT/TD-DFT method[J]. Atmospheric Environment,2020-01-01,230
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