Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors
文献类型：期刊论文
| 作者 | Shi, Xiangli1; Zhang, Ruiming1; Zhang, Haijun2; Xu, Fei1; Zhang, Qingzhu1; Wang, Wenxing1 |
| 刊名 | chemosphere
 |
| 出版日期 | 2015-10-01 |
| 卷号 | 137页码:142-148 |
| 关键词 | Halogenated dioxins/furans CPs BPs Formation mechanism Water molecule Catalysis |
| 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. |
| WOS标题词 | science & technology ; life sciences & biomedicine |
| 类目[WOS] | environmental sciences |
| 研究领域[WOS] | environmental sciences & ecology |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000360867100018 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146514]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Shi, Xiangli,Zhang, Ruiming,Zhang, Haijun,Xu, Fei,Zhang, Qingzhu,&Wang, Wenxing.(2015).Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors.chemosphere,137,142-148. |
| MLA | Shi, Xiangli,et al."Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors".chemosphere 137(2015):142-148. |
入库方式： OAI收割
来源：大连化学物理研究所
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