In order to confirm the selectivity and mechanism of self-synthesized imprinted materials (Ga-IIP-PP) for Ga ions in mixed solutions, the adsorption experiments of bimetallic and polymetallic systems, material characterization (SEM-EDS, XPS) and Density Functional Theory (DFT) calculations were applied to examine and reveal the selective adsorption performance and mechanism of Ga-IP-PP for Ga ions. The results showed that Ga-IIP-PP exhibited excellent selectivity for Ga ions in both Ga/Al binary system and multi-ion systems, and the adsorption efficiency of Ga ions is more than 70 %. XPS analysis indicated that the phenolic hydroxyl groups in the imprinted cavity were the main adsorption sites, and the superior selectivity of the imprinted material for Ga ions derived from the stronger complexation of the imprinted sites to Ga(III), stronger electrostatic attraction of Ga-IIP-PP to Ga(III) and the high matching degree of the imprinted cavity to Ga(III). In addition, the binding energy (E_ad), Molecular Electrostatic Potential (MEP), total electron density, Mulliken charge and Frontier Molecular Orbitals (FMOs) analysis of the Ga-IIP-PP + Ga(III)/Al(III) system pointed to more electron exchange, larger absolute value of binding energy, higher electron cloud overlap, and larger orbital energy gap (E_gap) between Ga-IIP-PP and Ga ions, which confirmed a stronger adsorption affinity of Ga-IIP-PP for Ga ions than Al ions.

为了证实自合成印迹材料（Ga-IIP-PP）对混合溶液中Ga离子的选择性和机理，进行了双金属和多金属体系的吸附实验、材料表征（SEM-EDS、XPS）和密度泛函理论(DFT) 计算用于检验和揭示 Ga-IP-PP 对 Ga 离子的选择性吸附性能和机理。结果表明，Ga-IIP-PP无论在Ga/Al二元体系还是多离子体系中均对Ga离子表现出优异的选择性，Ga离子的吸附效率均在70%以上。XPS 分析表明，印迹空腔中的酚羟基是主要的吸附位点，印迹材料对 Ga 离子的优异选择性源于印迹位点与 Ga(III) 更强的络合，Ga-IIP-PP对Ga(III)的静电引力更强，印迹腔与Ga(III)匹配度高。此外，结合能（E_ad )、Ga-IIP-PP + Ga(III)/Al(III) 系统的分子静电势 (MEP)、总电子密度、Mulliken 电荷和前沿分子轨道 (FMO) 分析表明电子交换更多、绝对值更大Ga-IIP-PP 与 Ga 离子之间的结合能值、更高的电子云重叠和更大的轨道能隙（E _{gap ），证实了 Ga-IIP-PP 对 Ga 离子的吸附亲和力强于 Al 离子。}