论文部分内容阅读
粘土矿已经被广泛用来去除有机物,修复和净化被石油碳氢化合物污染的土壤和地下水.我们选择高岭石作为研究对象,构造了Si6O18H12和Al6O24H30两个团簇模型分别代表高岭石的硅氧层表面和铝氧层表面,在MP2/6-31G(d,p)//B3LYP/6-31G(d,p)的理论水平上系统地研究了气态下苯分子和高岭石团簇模型的相互作用.并进一步分析了苯分子和高岭石表面相互作用的各种气态性质,比如:优化的几何构型、结构参数、吸附能、自然键轨道电荷分布、振动频率变化、静电势、电子密度性质(次级氢键的电子密度和拉普拉斯算符值)和电子密度差分等.优化的几何构型表明苯分子吸附在高岭石表面的本质可能是次级氢键的形成.其他性质的结果进一步验证了次级氢键的存在,并指出苯更倾向于吸附在高岭石的铝氧层表面,且苯环和铝氧层表面形成近似90°的夹角.
Clay ore has been widely used to remove organic matter, repair and purify the soil and groundwater polluted by petroleum hydrocarbons.We chose kaolinite as the research object, and constructed two cluster models Si6O18H12 and Al6O24H30, which respectively represent the silicon In the theoretical level of MP2 / 6-31G (d, p) // B3LYP / 6-31G (d, p), the surface of the oxygen layer and the surface of the Al 2 O 3 layer are systematically studied in the gaseous benzene molecules and kaolinite clusters Model and the interactions between benzene and kaolinite, such as optimized geometry, structure parameters, adsorption energy, orbital charge distribution, change of vibrational frequency, electrostatic potential , Electron density (electron density of secondary hydrogen bond and Laplacian value) and electron density difference, etc. The optimized geometry shows that the adsorption of benzene molecules on the surface of kaolinite may be secondary hydrogen bond The results of other properties further verify the existence of secondary hydrogen bonds and indicate that benzene is more likely to adsorb on the surface of the Al 2 O 3 layer of kaolinite and the benzene ring and the surface of the Al 2 O 3 layer form an angle of approximately 90 °.