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	Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol
	Qu, Xiaohui ; Wang, Hui ; Zhang, Qingzhu ; Shi, Xiangyan ; Xu, Fei ; Wang, Wenxing
	2010-10-12 ; 2010-10-12
关键词	TRANSITION-STATE THEORY DIBENZO-P-DIOXINS MUNICIPAL WASTE INCINERATOR AB-INITIO ISOMER DISTRIBUTIONS ATOMIC O(P-3) 2-CHLOROPHENOL COMBUSTION HYDROGEN MODELS Engineering, Environmental Environmental Sciences
中文摘要	An understanding of the reaction mechanism of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) formation is crucial for any attempt to prevent PCDD/Fs formation. Among the polychlorophenols, 2,4,5-trichlorophenol (2,4,5-TCP) has the minimum number of Cl atoms needed to form 2,3,7,8-tetrachlorinated dibenzo-p-dioxin (2,3,7,8-TeCDD), which is the most toxic among all 210 PCDD/F isomers. Experiments on the formation of PCDD/Fs from the 2,4,5-TCP precursor have been hindered by the strong toxicity of 2,3,7,8-TeCDD. In this work, we carried out molecular orbital theory calculations for the homogeneous gas-phase formation of PCDD/Fs from the 2,4,5-TCP precursor. Several energetically favorable formation pathways were revealed for the first time. The rate constants of crucial elementary steps were deduced over a wide temperature range of 600 similar to 1200 K, using canonical variational transition state theory with small curvature tunneling contribution. The rate temperature formulas were fitted. This study shows that the formation of polychlorinated dibenzo-p-dioxins (PCDDs) from the 2,4,5-TCP precursor is preferred over the formation of polychlorinated dibenzofurans (PCDFs). The chlorine substitution pattern has a significant effect on the dimerization of chlorophenoxy radicals.
语种	英语 ; 英语
出版者	AMER CHEMICAL SOC ; WASHINGTON ; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/79692]
专题	清华大学
推荐引用方式 GB/T 7714	Qu, Xiaohui,Wang, Hui,Zhang, Qingzhu,et al. Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol[J],2010, 2010.
APA	Qu, Xiaohui,Wang, Hui,Zhang, Qingzhu,Shi, Xiangyan,Xu, Fei,&Wang, Wenxing.(2010).Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol..
MLA	Qu, Xiaohui,et al."Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol".(2010).

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