Investigation on the decomposition process of sodium aluminate solution by spectroscopic and theoretical calculation

This study focused on the determination of intermediate (6AlO-OH) structure and its elementary reaction path design during the decomposition process of sodium aluminate solution by combining experimental and theoretical approach. The molecular structure, Raman spectra, UVVis spectra, frontier molecular orbitals and molecular electrostatic potential of Al(OH)(4)(-),[(HO)(2) - Al - O-2 - Al - (OH)(2)](2-), [(HO)(2) - Al - O-2 - Al - (HO)(2) - Al - O-2 - Al - OH)(2)](2-), 6AlO - OH were characterized by density functional theory calculation. The calculated Raman and UVVis spectra of 6AlO-OH agreed with experiments results, which showed that the supposed structure of 6AlO - OH was reasonable. Combined with the theoretical calculation results, a possible elementary reaction path of intermediate (6AlO-OH) formation was designed to propose the generation mechanism of intermediate. (C) 2018 Elsevier B.V. All rights reserved.