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| Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra | |
| Guo, Jianwei1,2; Wang, Zhi1; Cao, Jianwei1; Gong, Xuzhong1 | |
| 2020-01-05 | |
| Source Publication | JOURNAL OF MOLECULAR STRUCTURE
 |
| ISSN | 0022-2860 |
| Volume | 1199Pages:7 |
| Abstract | 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. |
| Keyword | Solvated structure Tetramethylammonium aluminate transformation mechanism DFT Raman |
| DOI | 10.1016/j.molstruc.2019.07.038 |
| Language | 英语 |
| WOS Keyword | AL-27 NMR ; WATER ; NUCLEATION ; ION ; DECOMPOSITION ; SPECTROSCOPY ; ENERGETICS ; MODELS ; KEY |
| Funding Project | National Natural Science Foundation of China[51974286] |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Physical |
| Funding Organization | National Natural Science Foundation of China |
| WOS ID | WOS:000492858500110 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/39089 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Wang, Zhi |
| Affiliation | 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 |
| First Author Affilication | Center of lonic Liquids and Green Engineering |
| Corresponding Author Affilication | Center of lonic Liquids and Green Engineering |
| Recommended Citation 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. |
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