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, UV-Vis spectra, frontier molecular orbitals and molecular electrostatic potential of Al(OH)4−,[(HO)2 − Al − O2 − Al − (OH)2]2−, [(HO)2 − Al − O2 − Al − (HO)2 − Al − O2 − Al − OH)2]2−, 6AlO − OH were characterized by density functional theory calculation. The calculated Raman and UV-Vis 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.