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
1. [1]
  
  (1) Cavani, F.; Trifiro, F.; Vaccari, A. Catal. Today 1991, 11, 173.doi: 10.1016/0920-5861(91)80068-K
2. [2]
  (2) Duan, X.; Zhang, F. Z. Intercalation and Assembly Chemistry of Inorganic Supramolecular Materials; Science Press: Beijing,2009. [段雪, 张法智. 无机超分子材料的插层组装化学. 北京: 科学出版社, 2009.]
3. [3]
  (3) Liao, J. Y.; Xie, X. M.; Cheng, S. Y.;Wu, X.; An, X.Petrochemical Technology 2009, 38, 1101. [廖家友, 谢鲜梅,程淑艳, 吴旭, 安霞. 石油化工, 2009, 38, 1101.]
4. [4]
  (4) Xie, X. M.; An, X.; Yan, K.;Wu, X.; Song, J. L.;Wang, Z. Z.J. Nat. Gas Chem. 2010, 19, 77. doi: 10.1016/S1003-9953(09)60038-4
5. [5]
  (5) Xie, X. M.; Yan, K.; Hu, Q. X.; Song, J. L.;Wang, Z. Z. Chin. J. Inorg. Chem. 2008, 24, 32. [谢鲜梅, 严凯, 胡秋霞, 宋健玲,王志忠. 无机化学学报, 2008, 24, 32.]
6. [6]
  (6) Liu, H. B.; Jiao, Q. Z.; Zhao, Y.; Li, H. S.; Sun, C. B.; Li, X. F.;Wu, H. Y. Mater. Lett. 2010, 64, 1698. doi: 10.1016/j.matlet.2010.04.061
7. [7]
  (7) Vinod, H. J.; Deepa, K. D.; Vilas, B. P.; Hanumant, B. B.;Radhika, D.W. Catal Commun. 2007, 8, 65. doi: 10.1016/j.catcom.2006.05.030
8. [8]
  (8) Xie, X. M.; Liu, J. X.; Song, J. L.;Wang, Z. Z. Chin. J. Catal.2003, 24, 569. [谢鲜梅, 刘洁翔, 宋健玲, 王志忠. 无机化学学报, 2003, 24, 569.]
9. [9]
  (9) Heermann, D.W. Computer Simulation Methods in Theoretical Physics; Springer-Verlag Press: Heidelberg, 1990; pp 387-439.
10. [10]
  (10) Leach, A. R. Molecular Modelling: Principles and Applications;AddisonWesley Longman Limitted Press: Essex, 2001; pp26-454.
11. [11]
  (11) Deyse, G. C.; Alexandre, B. R.; Wladmir, F. S.; Sandra, S. X.C.; Alexandre, A. L. J. Phys. Chem. B 2011, 115, 3531. doi: 10.1021/jp110668s
12. [12]
  (12) Vinuthaa, M.; Howard, D. S.; Zhang, H.; Sean, C. S. J. Phys. Chem. A 2011, 115, 13673. doi: 10.1021/jp2079499
13. [13]
  (13) Xu, Q.; Ni, Z. M.; Pan, G. X.; Chen, L. T.; Liu, T. Acta Phys. -Chim. Sin. 2008, 24, 601. [胥倩, 倪哲明, 潘国祥, 陈丽涛, 刘婷. 物理化学学报, 2008, 24, 601.] doi: 10.1016/S1872-1508(08)60026-1
14. [14]
  (14) Yao, P.; Ni, Z. M.; Xu, Q.; Mao, J. H.; Liu, X. M.;Wang, Q. Q.Acta Phys. -Chim. Sin. 2010, 26, 175. [姚萍, 倪哲明, 胥倩, 毛江洪, 刘晓明, 王巧巧. 物理化学学报, 2010, 26, 175.]
15. [15]
  (15) Xu, Q.; Ni, Z. M.; Mao, J. H. J. Mol. Struct-Theochem 2009,915, 122. doi: 10.1016/j.theochem.2009.08.033
16. [16]
  (16) Segall, M. D.; Linda, P.; Probert, M.; Pickard, C.; Hasnip, P.;Clark, S.; Payne, M. J. Phys. -Condes. Matter 2002, 14, 2717.doi: 10.1088/0953-8984/14/11/301
17. [17]
  (17) Ceperley, D. M.; Aider, B. J. Phys. Rev. Lett. 1980, 45, 566. doi: 10.1103/PhysRevLett.45.566
18. [18]
  (18) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
19. [19]
  (19) Kresse, G.; Furthmiiller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
20. [20]
  (20) Scheiner, S. Hydrogen Bonding; Oxford University Press: NewYork, 1997.
21. [21]
  (21) Jeffrey, G. A. An Introduction to Hydrogen Bond; OxfordUniversity Press: New York, 1997.
22. [22]
  (22) Desiraju, G.; Steiner, T. The Weak Hydrogen Bond; OxfordUniversity Press: New York, 1999.
23. [23]
  (23) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
24. [24]
  (24) Pan, D. K.; Zhao, C. D.; Zheng, Z. X. The Structure of Matter;Higher Education Press: Beijing, 1989; pp 329-330. [潘道皑,赵成大, 郑载兴. 物质结构. 北京: 高等教育出版社, 1989:329-330.]
25. [25]
  (25) Kumar, P. P.; Kalinichev, A. G.; Kirkpatrick, R. J. J. Phys. Chem. C 2007, 111, 13517. doi: 10.1021/jp0732054
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