期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1199, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2019.07.038
关键词
Solvated structure; Tetramethylammonium aluminate; transformation mechanism; DFT; Raman
资金
- National Natural Science Foundation of China [51974286]
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.
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