物理化学学报Issue(2)：241-250,10.DOI:10.3866/PKU.WHXB201312042
苯分子与Si6O18H12和Al6O24H30团簇模型相互作用的理论研究
Theoretical Investigation of Interaction of Benzene Molecule and Si6O18H12 and Al6O24H30 Cluster Models
摘要
Abstract
Clay minerals are used to remove organics and to remediate soils and groundwater contaminated with petroleum hydrocarbons. Cluster models of Si6O18H12 and Al6O24H30 for the tetrahedral (Si-O) and octahedral (Al-O) surfaces of kaolinite were set up to mimic kaolinite surfaces. The interactions of benzene molecule and the kaolinite cluster models were systematical y studied at the MP2/6-31G(d,p)//B3LYP/6-31G(d,p) level. The gas-state adsorption properties of benzene on the kaolinite surfaces, such as the optimized structures, structural parameters, adsorption energies, natural bond orbital charge distributions, vibration frequencies, electrostatic potential maps, electron density characteristics (the ρ and ▽2ρ values of secondary hydrogen-bonds), and electron density difference, were analyzed in this work. The optimized structures indicate that the adsorption of benzene molecule on the kaolinite surfaces may be caused by formation of secondary hydrogen-bonds. The results for the other properties further confirmed the existence of secondary hydrogen-bonds. Benzene molecule is more likely to be adsorbed on the Al-O surface than on the Si-O surface. The adsorption angle between the benzene ring plane and the kaolinite Al-O surface is about 90°.关键词
密度泛函理论/苯分子/高岭石/吸附/次级氢键Key words
Density functional theory/Benzene/Kaolinite/Adsorption/Secondary hydrogen bond分类
化学化工引用本文复制引用
王幸,钱萍,宋开慧,张超,宋伟..苯分子与Si6O18H12和Al6O24H30团簇模型相互作用的理论研究[J].物理化学学报,2014,(2):241-250,10.基金项目
The project was supported by the National Natural Science Foundation of China (20903063) and Postdoctoral Foundation of Shandong Agricultural University, China (76335)@@@@国家自然科学基金(20903063)和山东农业大学博士后基金(76335)资助项目 （20903063）
