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题名: Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors
作者: Shi, Xiangli1;  Zhang, Ruiming1;  Zhang, Haijun2;  Xu, Fei1;  Zhang, Qingzhu1;  Wang, Wenxing1
关键词: Halogenated dioxins/furans ;  CPs ;  BPs ;  Formation mechanism ;  Water molecule ;  Catalysis
刊名: CHEMOSPHERE
发表日期: 2015-10-01
DOI: 10.1016/j.chemosphere.2015.06.058
卷: 137, 页:142-148
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Environmental Sciences
研究领域[WOS]: Environmental Sciences & Ecology
英文摘要: Water is of great chemical importance due to its ability to form hydrogen bond. Polyhalogenated dibenzo-p-dioxin/benzofurans (PHDD/Fs) are notorious due to their persistence, bioaccumulation and extremely high toxicity. Water is ubiquitous, and a deep knowledge of its influence on the formation mechanism of PHDD/Fs is necessary. This work investigated the influence of water on the homogeneous gas-phase formation of PHDD/Fs from halogenated phenols (HPs) as precursors by using quantum chemical calculations with the aid of the MPWB1K theoretical approach in connection with the 6-31+G(d,p) and 6-311+G(3df,2p) basis sets. The schematic energy profile in the presence of water was constructed and compared with the situation without water. This study reveals for the first time that the introduction of water promotes the formation of halogenated phenoxy radicals (HPRs) from the H abstraction reactions of HPs with atomic H and OH radicals by lowering the reaction energy barriers and opening new low-energy pathways. Another intriguing finding of this work is that the inclusion of a water molecule produces a catalytic effect on the H-shift step involved in the formation of PHDFs and thus their formation potential is enhanced. (C) 2015 Elsevier Ltd. All rights reserved.
关键词[WOS]: DIBENZO-P-DIOXINS ;  COMPLETE SERIES REACTIONS ;  HIGH-TEMPERATURE PYROLYSIS ;  DE-NOVO SYNTHESIS ;  FLY-ASH ;  OH RADICALS ;  2-CHLOROPHENOL ;  MUNICIPAL ;  CHLOROPHENOLS ;  OXIDATION
语种: 英语
WOS记录号: WOS:000360867100018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146514
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Shi, Xiangli,Zhang, Ruiming,Zhang, Haijun,et al. Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors[J]. CHEMOSPHERE,2015,137:142-148.
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