Atmospheric Chemical Reactions of 2,3,7,8-Tetrachlorinated Dibenzofuran Initiated by an OH Radical: Mechanism and Kinetics Study

CORC > 兰州化学物理研究所 > 中国科学院兰州化学物理研究所 > 固体润滑国家重点实验室

	Atmospheric Chemical Reactions of 2,3,7,8-Tetrachlorinated Dibenzofuran Initiated by an OH Radical: Mechanism and Kinetics Study
	Sun XM(孙孝敏)1,2; Zhang CX(张晨熙)1; Zhao YY(赵宇阳)1; Bai J(白静)1; Zhang QZ(张庆祝)1; Wang WX(王文兴)1
刊名	Environmental Science and Technology
	2012
卷号	46 期号:15 页码:8148-8155
ISSN号	0013-936X
通讯作者	张庆祝
英文摘要	Reactions with the OH radical are expected to be the dominant removal processes for gas-phase polychlorinated dibenzo-pdioxins and dibenzofuran (PCDD/Fs). The OH-initiated atmospheric chemical reaction mechanism and kinetics of 2,3,7,8-tetrachlorinated dibenzofuran (TCDF) are researched using the density functional theory and canonical variational transition state theory. The reaction mechanism of TCDF with the OH radical and ensuing reactions including bond cleavage of furan ring, O₂ addition or abstraction, dechlorination process, bimolecular reaction of TCDF-OH-O₂ peroxy radical with NO, and reaction of carbonyl free radicals TCDF-OH-O with H₂O are investigated. In the subsequent reactions of TCDF-OH, O₂ abstraction and dechlorination are most likely to predominate the process. As the main products, the HO₂ radical and the Cl atom are active and may play important roles in the atmospheric oxidation processes. The rate constants of TCDF with the OH radical are calculated, which are consistent with the reported data.
学科主题	材料科学与物理化学
收录类别	SCI
资助信息	the National Nature Science Foundation of China (No. 20977059;20903062);National High Technology Research and Development Program 863 Project (2012AA06A301);Independent Innovation Foundation of Shandong University (IIFSDU,2010TS064);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Centerfor Eco-Environmental Sciences, Chinese Academy of Sciences(No. KF2009-10);Excellent young scientists award fund of Shandong Province (BS2012HZ009)
语种	英语
WOS记录号	WOS:000307199800032
公开日期	2013-07-12
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/3335]
专题	兰州化学物理研究所_固体润滑国家重点实验室
作者单位	1.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Sun XM,Zhang CX,Zhao YY,et al. Atmospheric Chemical Reactions of 2,3,7,8-Tetrachlorinated Dibenzofuran Initiated by an OH Radical: Mechanism and Kinetics Study[J]. Environmental Science and Technology,2012,46(15):8148-8155.
APA	Sun XM,Zhang CX,Zhao YY,Bai J,Zhang QZ,&Wang WX.(2012).Atmospheric Chemical Reactions of 2,3,7,8-Tetrachlorinated Dibenzofuran Initiated by an OH Radical: Mechanism and Kinetics Study.Environmental Science and Technology,46(15),8148-8155.
MLA	Sun XM,et al."Atmospheric Chemical Reactions of 2,3,7,8-Tetrachlorinated Dibenzofuran Initiated by an OH Radical: Mechanism and Kinetics Study".Environmental Science and Technology 46.15(2012):8148-8155.