Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (08): 1195-1200.doi: 10.3866/PKU.WHXB20070811

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Supra-molecular Interaction between Host Layer and Guest CO2-3, H2O of Layered Double Hydroxides

PAN Guo-Xiang; NI Zhe-Ming; LI Xiao-Nian   

  1. Laboratory of Advanced Catalytic Materials, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China
  • Received:2007-02-28 Revised:2007-04-18 Published:2007-08-03
  • Contact: NI Zhe-Ming

Abstract: A two-sheets model of layered double hydroxides (LDHs) was proposed. The structure parameters and energy of LDHs were calculated using density functional theory at the B3LYP/6-31G(d)// B3LYP/3-21Glevel . Distribution of guest anion and water in the interlayer and the supra-molecular interaction between the host layer and guest had been investigated. The results showed that the optimized guest anion and water paralleled to the host layer. The frontier orbital of the host layer interacted with that of the guest anion, and the electron was transferred from HOMO of CO2-3 to LUMO of the host layer. Moreover, LDHs-CO3 was more stable than LDHs-F and LDHs-Cl, calculating results remained consistent with the ion exchange ability reported. In the process of hydration of LDHs-CO3, hydrogen-bonding was superior to electrostatic interaction, and layer-water type hydrogen-bonding was stronger than anion-water type hydrogen-bonding between H2O and the rest of the structure. Moreover, the calculated hydration energy indicated that the hydration of LDHs-CO3 could achieve a definite saturation state.

Key words: Density functional theory, Layered double hydroxides, Supra-molecular interaction, Hydration energy


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