The thermal transformation mechanism of chlorinated paraffins: An experimental and density functional theory study
文献类型：期刊论文
| 作者 | Xin, Shanzhi; Gao, Wei ; Cao, Dandan; Lv, Kun; Liu, Yaquan; Zhao, Chunyan; Wang, Yawei; Jiang, Guibin
|
| 刊名 | JOURNAL OF ENVIRONMENTAL SCIENCES
 |
| 出版日期 | 2019 |
| 卷号 | 75页码:378-387 |
| ISSN号 | 1001-0742 |
| 关键词 | Decomposition mechanism Chlorinated paraffins Chlorinated aromatic hydrocarbons Density functional theory (DFT) |
| 英文摘要 | The increasing production and usage of chlorinated paraffins (CPs) correspondently increase the amount of CPs that experience thermal processes. Our previous study revealed that a significant amount of medium-chain chlorinated paraffins (MCCPs), short-chain chlorinated paraffins (SCCPs) as well as aromatic and chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs) were formed synergistically during the thermal decomposition of CP-52 (a class of CP products). However, the transformation mechanisms of CP-52 to these compounds are still not very clear. This article presents a mechanistic analysis on the decomposition of CP-52 experimentally and theoretically. It was found that CP-52 initially undergoes dehydrochlorination and carbon chain cleavage and it transformed into chlorinated and unsaturated hydrocarbons. Cyclization and aromatization were the most accessible pathways at low temperatures (200-400 degrees C), both of which produce mostly aromatic hydrocarbons. As the temperature exceeds 400 degrees C, the hydrocarbons could decompose into small molecules, and the subsequent radical-induced reactions become the predominant pathways, leading to the formation of Cl-PAHs. The decomposition of CP-52 was investigated by using density functional theory and calculations demonstrating the feasibility and rationality of PCB and PCN formation from chlorobenzene. The results improve the understanding of the transformation processes from CP-52 to SCCPs and Cl-PAHs as well as provide data for reducing their emissions during thermal-related processes. (c) 2018 The Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences. Published by Elsevier B.V. |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/43041]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 作者单位 | 1.Jianghan Univ, Inst Environm & Hlth, Wuhan 430056, Hubei, Peoples R China 2.Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China 3.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, Beijing 100085, Peoples R China 4.Jianghan Univ, Hubei Key Lab Ind Fume & Dust Pollut Control, Wuhan 430056, Hubei, Peoples R China 5.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xin, Shanzhi,Gao, Wei,Cao, Dandan,et al. The thermal transformation mechanism of chlorinated paraffins: An experimental and density functional theory study[J]. JOURNAL OF ENVIRONMENTAL SCIENCES,2019,75:378-387. |
| APA | Xin, Shanzhi.,Gao, Wei.,Cao, Dandan.,Lv, Kun.,Liu, Yaquan.,...&Jiang, Guibin.(2019).The thermal transformation mechanism of chlorinated paraffins: An experimental and density functional theory study.JOURNAL OF ENVIRONMENTAL SCIENCES,75,378-387. |
| MLA | Xin, Shanzhi,et al."The thermal transformation mechanism of chlorinated paraffins: An experimental and density functional theory study".JOURNAL OF ENVIRONMENTAL SCIENCES 75(2019):378-387. |
入库方式： OAI收割
来源：生态环境研究中心
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