Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra

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.