Quantum chemical study on the catalytic debromination mechanism of brominated epoxy resins
文献类型：期刊论文
| 作者 | Wu, Yufeng1,2; Tian, Zhongxun1,2; Li, Bin1,2; Gu, Jing3; Yuan, Haoran3; Liu, Weijun4; Ge, Huijie2 |
| 刊名 | JOURNAL OF HAZARDOUS MATERIALS
 |
| 出版日期 | 2024-03-05 |
| 卷号 | 465页码:14 |
| 关键词 | Density Functional Theory Catalytic mechanism BERs Debromination efficiency |
| ISSN号 | 0304-3894 |
| DOI | 10.1016/j.jhazmat.2023.132943 |
| 通讯作者 | Li, Bin(thlibin@sina.com) |
| 英文摘要 | The study employed Density Functional Theory (DFT) to investigate the catalytic debromination mechanism of brominated epoxy resins (BERs) by iron (Fe) and copper (Cu) catalysts. By introducing electric field (EF), intramolecular electron transfer and polarization effects on BERs debromination were explored and experimentally validated. Results indicated that the bond dissociation energy (BDE) of the C-Br bond was 312.27 kJ/ mol without catalysis, while with Fe, Cu, and EF, it was 114.47 kJ/mol, 94.85 kJ/mol, and 292.59 kJ/mol, respectively, enhancing reactivity. EF parallel to the C-Br bond and oriented toward the C atom, altered electrostatic potential and dipole moment around C-Br bond, leading to 68.60% and 50.19% increment in electronic contribution difference and molecule polarity, respectively, thereby reducing the C-Br BDE. Fe and Cu facilitated electron transfers with BERs, inducing reactions between their negative electrostatic potentials and Br's positive potential, changing electron sharing, resulting in 19.87% and 12.11% increase in polarity, respectively, and further BDE reduction. Structural modifications by the EF and catalysts also intensified van der Waals forces with bromine atoms and decreased spatial hindrance, collectively making C-Br bond breakage easier. Experiments revealed the EF enhanced BERs' debromination efficiency but hindered Fe/Cu's catalysis at lower temperatures. |
| WOS关键词 | THERMAL-DECOMPOSITION ; ELECTRONIC-STRUCTURE ; WAVE-FUNCTION ; WASTE ; PYROLYSIS ; TRANSPORT |
| 资助项目 | National Natural Science Foundation of China[52070007] |
| WOS研究方向 | Engineering ; Environmental Sciences & Ecology |
| 语种 | 英语 |
| WOS记录号 | WOS:001143413500001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.giec.ac.cn/handle/344007/40813]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Li, Bin |
| 作者单位 | 1.Beijing Univ Technol, Inst Circular Econ, Beijing 100124, Peoples R China 2.Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China 3.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510070, Peoples R China 4.Shanghai Univ Engn Sci, Sch Mech & Automot Engn, Shanghai 201620, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Yufeng,Tian, Zhongxun,Li, Bin,et al. Quantum chemical study on the catalytic debromination mechanism of brominated epoxy resins[J]. JOURNAL OF HAZARDOUS MATERIALS,2024,465:14. |
| APA | Wu, Yufeng.,Tian, Zhongxun.,Li, Bin.,Gu, Jing.,Yuan, Haoran.,...&Ge, Huijie.(2024).Quantum chemical study on the catalytic debromination mechanism of brominated epoxy resins.JOURNAL OF HAZARDOUS MATERIALS,465,14. |
| MLA | Wu, Yufeng,et al."Quantum chemical study on the catalytic debromination mechanism of brominated epoxy resins".JOURNAL OF HAZARDOUS MATERIALS 465(2024):14. |
入库方式： OAI收割
来源：广州能源研究所
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