【摘要】 作为强致癌物的苯对身体健康和环境保护有极大的威胁，利用协同效应的特异性吸附可以去除苯污染。金属有机框架(Metal-organic Framework, MOFs)是一种新型多孔材料，在吸附苯方面的应用有着广阔的前景。文章以苯分子为客体，选取由四氰合铂离子、1,4-双(4-吡啶)丁炔和Fe~Ⅱ金属中心构成的MOFs孔结构，优化设计了对苯分子产生特异性吸附的框架结构，并利用量子化学计算原始结构、甲醛基团修饰、乙醛基团修饰和羧酸基团修饰的4种吸附模型，通过约化密度梯度(Reduced Density Gradient, RDG)波函数进行分析。结果表明：各模型对苯分子均有显著的吸附作用；乙醛基团修饰、羧酸基团修饰吸附模型对苯分子的吸附作用具有特异性，同时电子密度差分析佐证了RDG的分析结果；甲醛基团修饰吸附模型的吸附最强，可以有效地减少苯污染。更多还原

【Abstract】 Benzene, as a strong carcinogen, has a great impact on health and environmental protection. It can remove Benzene by specific adsorption with synergistic effect. Metal-Organic Frameworks(MOFs) is a new porous material, which has a broad prospect in adsorbing Benzene. In this paper, Benzene molecule is taken as the object, and the MOFs pore structure composed of platinum ion tetracyanide, bis(4-pyridyl)butadiyne and Fe~Ⅱ metal centers is selected to optimize the design of the specific adsorption framework for Benzene molecule. Four adsorption models of original structure, formaldehyde group modification, acetaldehyde group modification and carboxylic acid group modification are calculated by quantum chemistry, and analyzed by Reduced Density Gradient(RDG). The results show that all the models have significant adsorption effect on Benzene molecules. The adsorption models modified by acetaldehyde group and carboxylic acid group are specific for Benzene molecules, and the electron density difference analysis supports the analysis results of RDG. Formaldehyde group modification model has the strongest adsorption effect, which can effectively reduce Benzene pollution.更多还原