Citation: SHI Wei, HU Jun, NI Zhe-Ming, LI Yuan, LIU Jiao. Influence of Interlayer Water Content on Supermolecular Interaction of Copper-Iron Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1869-1876. doi: 10.3866/PKU.WHXB201205212 shu

Influence of Interlayer Water Content on Supermolecular Interaction of Copper-Iron 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: 20 January 2012
Available Online: 21 May 2012

A periodic interaction model was proposed for the copper-iron layered double hydroxides, Cu₃Fe-LDHs-yH₂O(y=0-2). Based on density functional theory, the geometry of Cu₃Fe-LDHs-yH₂O was optimized using the CASTEP program. The distribution of NO₃^- and H₂O in the interlayer and the supermolecular interaction between host and guest was investigated by analyzing the geometric parameters, hydrogen-bonding, charge populations and stepwise hydration energy. Results showed that when NO₃^- and H₂O were inserted into the layers of Cu₃Fe-LDHs, there was strong supramolecular interaction between the host layer and the guest, including hydrogen-bonding and electrostatic interaction. Hydrogen-bonding was superior to the electrostatic interaction in the hydration process. The strength of hydrogen bonding was Layer-Anion(L-A) type hydrogen bonding＞Anion-Water(A-W) type hydrogen bonding＞L-A type hydrogen bonding＞Layer-Water(L-W) hydrogen bonding＞ Water-Water(W-W) type hydrogen bonding. In Cu₃Fe-LDHs-yH₂O, the interlayer distance decreased slightly and then increased significantly with an increase in the number of interlayer water molecules. The Cu-O octahedral forms were stretched gradually, because the Jahn-Teller effect of Cu²⁺ increased. The absolute value for the hydration energy decreased gradually with an increase in the number of water molecules. This suggested that the hydration of Cu₃Fe-LDHs reached a definite saturation state. The geometry parameters of Cu₃Fe-LDHs-1H₂O is close to the ideal hexa nal, the metal distortion of layer is the weakest and the stability is the strongest, interlayer distance matchs with the experimental value, so the Cu₃Fe-LDHs-1H₂O is a stable configuration.
- Density functional theory,
- Copper-iron layered double hydroxides,
- Supramolecular interaction,
- Jahn-Teller effect,
- Stepwise hydration energy
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沈阳化工大学材料科学与工程学院沈阳 110142