Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution
文献类型：期刊论文
| 作者 | Mei, Q; Cao, HJ; Han, DD; Li, MY; Yao, SD; Xie, J; Zhan, JH; Zhang, QZ; Wang, WX; He, MX |
| 刊名 | JOURNAL OF HAZARDOUS MATERIALS
 |
| 出版日期 | 2020 |
| 卷号 | 389页码:- |
| 关键词 | DENSITY-FUNCTIONAL THEORY PHOTOCATALYTIC DEGRADATION THERMODYNAMIC PROPERTIES AROMATIC CONTAMINANTS WASTE-WATER OXIDATION KINETICS MECHANISM HYDROXYL ENVIRONMENT |
| ISSN号 | 0304-3894 |
| DOI | 10.1016/j.jhazmat.2019.121901 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The degradation of p-nitrophenol (p-NP) based on OH radicals (HO center dot), HO2 radicals (HO2 center dot) and O-2 in aqueous solution was investigated using theoretical computational methods. The complete degradation mechanisms of reaction between p-NP and HO center dot were explored by density functional theory (DFT) methods. The 4-nitrophenoxy radicals and 1,2-dihydroxy-4-nitrocylohexadienyl radicals are confirmed to be major intermediates of the HO center dot-initiated reactions in aqueous phase, which consistent with experimental results. The chemical structures of some products (2,4-dihydroxycyclohexa-2,4-dien-1-one and 4-nitrocyclohexa-3,5-diene-1,2-dione) which were not identified in the experiment are determined. New favorable formation channels for some intermediates were found. The primary reactions initiated by HO center dot or HO2 center dot with p-NP reveals that HO center dot-initiated degradation is the dominant reaction. HO2 center dot and O-2 can enhance the degradation extent of p-NP in further reactions. Rate constants of the elementary reactions and overall rate constants were calculated. In addition, the HO center dot-initiated primary reactions in a water box of 500 water molecules were studied using Monte Carlo simulation. All the OH-addition reactions are barrierless and highly feasible. The observed dynamic reaction process is similar to the DFT calculation prediction. Furthermore, the eco-toxicity evaluation shows that important products are harmless or harmful to aquatic organisms, and are much less toxic than p-NP. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/33204]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Yangzhou Univ, Sch Chem & Chem Engn, Yangzhou 225002, Jiangsu, Peoples R China 2.Shandong Univ, Dept Chem, Key Lab Colloid & Interface Chem, Educ Minist, Jinan 250100, Peoples R China 3.Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China 4.Qingdao Univ, Sch Mat Sci & Engn, Inst Mat Energy & Environm, Qingdao 266071, Peoples R China 5.Heze Univ, Sch Chem & Chem Engn, Heze 274015, Peoples R China 6.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Mei, Q,Cao, HJ,Han, DD,et al. Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution[J]. JOURNAL OF HAZARDOUS MATERIALS,2020,389:-. |
| APA | Mei, Q.,Cao, HJ.,Han, DD.,Li, MY.,Yao, SD.,...&He, MX.(2020).Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution.JOURNAL OF HAZARDOUS MATERIALS,389,-. |
| MLA | Mei, Q,et al."Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution".JOURNAL OF HAZARDOUS MATERIALS 389(2020):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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