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.

结合实验和理论方法，重点研究铝酸钠溶液分解过程中中间体（6AlO-OH）结构的确定及其基本反应路径设计。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-通过密度泛函理论计算表征了6AlO-OH。计算得出的6AlO-OH的拉曼光谱和UV-Vis光谱与实验结果吻合，表明6AlO-OH的假定结构是合理的。结合理论计算结果，设计了中间体（6AlO-OH）形成的基本反应路线，提出了中间体的生成机理。