Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (2): 241-250.doi: 10.3866/PKU.WHXB201312042


Theoretical Investigation of Interaction of Benzene Molecule and Si6O18H12 and Al6O24H30 Cluster Models

WANG Xing1, QIAN Ping1, SONG Kai-Hui1, ZHANG Chao1, SONG Wei2   

  1. 1 Chemistry and Material Science Faculty, Shandong Agricultural University, Tai'an 271018, Shandong Province, P. R. China;
    2 Centers for Disease Control and Prevention, Tai'an 271000, Shandong Province, P. R. China
  • Received:2013-07-29 Revised:2013-12-03 Published:2014-01-23
  • Contact: QIAN Ping
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20903063) and Postdoctoral Foundation of Shandong Agricultural University, China (76335).


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 systematically 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°.

Key words: Density functional theory, Benzene, Kaolinite, Adsorption, Secondary hydrogen bond


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