Mechanism for OH-Initiated degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of O2 and NO/H2O

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	Mechanism for OH-Initiated degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of O2 and NO/H2O
	Zhang CX(张晨曦) ; Sun TL(孙廷利) ; Sun XM(孙孝敏)
刊名	Environ. Sci. Technol.
	2011
卷号	45 页码:4756-4762
ISSN号	0959-3330
通讯作者	孙孝敏
中文摘要	The atmospheric oxidation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (2,3,7,8-TeCDD) is investigated theoretically by high-accuracymolecular orbital calculation. The study shows that the OH radical can easily be added to the C atom adjacent to the O atom in dioxin ring to form OH radical adduct. The 2,3,7,8-TeCDD OHadduct can immediately react withO2 to formthe 2,3,7,8- TeCDD OH-O2 adduct which can react withNOorH2Oto complete the decomposition process. The degradation mechanism varies with the addition position of O2 and the O-ion by NO. The OH radical can be reproduced through the H-ion of H2O and initiate a new round of degradation. The direct dynamic calculation is performed, and the rate constants is calculated over a temperature range of 200 1200K, using the canonical variational transition state theorywith small- curvature tunneling eﬀect. The four-parameter formula of rate constants with the temperature is ﬁtted and the lifetimes of the reaction species in the troposphere are estimated according to the rate constants, which is helpful for the atmospheric model study on the formation and degradation of dioxin.
学科主题	材料科学与物理化学
收录类别	SCI
资助信息	the National Natural Science Foundation of China (NO.20903062;20873074;20737001);Natural Science Foundation of Shandong Province (No.Q2008B07);Independent Innovation Foundation of Shandong University (NO.2010TS064);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology,Research Center for Eco-Environmental Sciences,Chinese Academy of Sciences (NO.KF2009-10)
语种	英语
公开日期	2012-09-24
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/707]
专题	兰州化学物理研究所_固体润滑国家重点实验室
推荐引用方式 GB/T 7714	Zhang CX,Sun TL,Sun XM. Mechanism for OH-Initiated degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of O2 and NO/H2O[J]. Environ. Sci. Technol.,2011,45:4756-4762.
APA	张晨曦,孙廷利,&孙孝敏.(2011).Mechanism for OH-Initiated degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of O2 and NO/H2O.Environ. Sci. Technol.,45,4756-4762.
MLA	张晨曦,et al."Mechanism for OH-Initiated degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of O2 and NO/H2O".Environ. Sci. Technol. 45(2011):4756-4762.