Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra
文献类型：期刊论文
| 作者 | Guo, Jianwei1,2; Wang, Zhi1; Cao, Jianwei1; Gong, Xuzhong1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2020-01-05 |
| 卷号 | 1199页码:7 |
| 关键词 | Solvated structure Tetramethylammonium aluminate transformation mechanism DFT Raman |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2019.07.038 |
| 英文摘要 | High stability of aluminate solution leads to extremely slow decomposition rate. Strengthening nucleation kinetics is the fundamental to improve the low decomposition efficiency. A new moderated organic base medium was designed and polarized continuum model was combined to explore the function of solvation and transformation mechanism. Raman spectrum of solvated Al(OH)(4)(-) is more similar to experimental measurements. The reactivity of solvated Al(OH)(4)(-) increased through hydrogen bond formation. The n value of most stable Al(OH)(4)(-)center dot nH(2)O is between 4 and 8 through stabilization energy and averaged solvation energy analysis. The most possible dimer is five coordinated (OH)(3)AlO2Al(OH)(3)(4-) bridged by two oxygen atoms. Its subsequent oligomerization takes place on the ended oxygen and aluminium atom. (C) 2019 Elsevier B.V. All rights reserved. |
| WOS关键词 | AL-27 NMR ; WATER ; NUCLEATION ; ION ; DECOMPOSITION ; SPECTROSCOPY ; ENERGETICS ; MODELS ; KEY |
| 资助项目 | National Natural Science Foundation of China[51974286] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000492858500110 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/39088]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Wang, Zhi |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, Jianwei,Wang, Zhi,Cao, Jianwei,et al. Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra[J]. JOURNAL OF MOLECULAR STRUCTURE,2020,1199:7. |
| APA | Guo, Jianwei,Wang, Zhi,Cao, Jianwei,&Gong, Xuzhong.(2020).Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra.JOURNAL OF MOLECULAR STRUCTURE,1199,7. |
| MLA | Guo, Jianwei,et al."Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra".JOURNAL OF MOLECULAR STRUCTURE 1199(2020):7. |
入库方式： OAI收割
来源：过程工程研究所
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