Formaldehyde and benzene adsorption on UIO-66 in coordination with gaseous H₂O₂ is an efficient and recyclable method for removing formaldehyde and benzene. In this study, the interaction mechanism of formaldehyde and benzene coordinated with UIO-66 under the existence of H₂O₂ was studied using density functional theory. The results showed that the decomposition of H₂O₂ by UIO-66 was promoted to produce highly oxidizing hydroxyl groups. The structure of formaldehyde obviously changed in H₂O₂/UIO-66 system after equilibrium. The CH bond of HCHO molecule was easy to break at different adsorption sites of UIO-66. Comparatively, benzene with distorted ring structure tended to chemically bound to the carbon site of UIO-66, but the decomposition of benzene was difficult. Density of states analysis showed that the adsorption between C₆H₆ and UIO-66 was chemisorption. The study is of great significance for providing theoretical guidance to the removal of organic pollutants from exhaust gas by UIO-66.

与气态H ₂ O ₂配合在UIO-66 上吸附甲醛和苯是去除甲醛和苯的有效且可回收的方法。本研究利用密度泛函理论研究了在H ₂ O ₂存在下甲醛和苯与UIO-66配位的相互作用机理。结果表明，UIO-66促进了H ₂ O ₂的分解，产生了高氧化性的羟基。平衡后甲醛在H ₂ O ₂ /UIO-66体系中的结构发生明显变化。CHCHO分子的H键在UIO-66的不同吸附位点容易断裂。相比之下，环结构扭曲的苯倾向于化学键合到 UIO-66 的碳位，但苯的分解很困难。态密度分析表明C ₆ H ₆与UIO-66之间的吸附是化学吸附。该研究对UIO-66去除废气中有机污染物提供理论指导具有重要意义。