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Citation: XU Qian, NI Zhe-Ming, PAN Guo-Xiang, CHEN Li-Tao, LIU Ting. Super-Molecular Interaction between Cl^- and H₂O within the Restricted Space of Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2008, 24(04): 601-606. doi: 10.1016/S1872-1508(08)60026-1 shu

Super-Molecular Interaction between Cl^- and H₂O within the Restricted Space of Layered Double Hydroxides

1.
Laboratory of Advanced Catalytic Materials, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China

Received Date: 26 October 2007
Available Online: 21 February 2008

A periodical interaction model of LDHs-Cl-yH2O has been proposed. The geometry optimization and energy of the layered double hydroxides (LDHs) were calculated using CASTEP/LDAmethod at the CA-PZ level. The distribution of H2O in the interlayer and the super-molecular interaction between host layer and guest anion have been investigated by analyzing the geometric parameters, charge population, energy, and density of state (DOS ). The results showed that there was a strong super-molecular interaction between the host layer and the guest anion Cl -. In the system of LDHs-Cl-yH2O, the interlayer distance increased gradually then tended to invariableness. And in the process of hydration of LDHs-Cl, hydrogen bonding was superior to electrostatic interaction, and layer-water type hydrogen bonding was a little stronger than anion-water type hydrogen bonding between H2O and the rest of the structure. When y was 1 or 2, Cl- and the plane of water molecule were parallel to the layer; while y was 3 or 4 , distribution of Cl- and water was random. Moreover, the LDHs-Cl-yH2O would change from ionic crystal to molecular crystal with the increase of number of water molecule. The hydration of LDHs-Cl would achieve a definite saturation state.
- Layered double hydroxides (LDHs),
- Super-molecular interaction,
- Hydration energy,
- Density function theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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Super-Molecular Interaction between Cl- and H2O within the Restricted Space of Layered Double Hydroxides

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通讯作者: 陈斌, bchen63@163.com

Super-Molecular Interaction between Cl^- and H₂O within the Restricted Space of Layered Double Hydroxides