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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 PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume1199Pages:7
AbstractHigh 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.
KeywordSolvated structure Tetramethylammonium aluminate transformation mechanism DFT Raman
DOI10.1016/j.molstruc.2019.07.038
Language英语
WOS KeywordAL-27 NMR ; WATER ; NUCLEATION ; ION ; DECOMPOSITION ; SPECTROSCOPY ; ENERGETICS ; MODELS ; KEY
Funding ProjectNational Natural Science Foundation of China[51974286]
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
Funding OrganizationNational Natural Science Foundation of China
WOS IDWOS:000492858500110
PublisherELSEVIER
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/39089
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Zhi
Affiliation1.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
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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