Citation: NI Zhe-Ming, LIU Jiao, XUE Ji-Long, LI Yuan, SHI Wei. Effect of Divalent Metal Ions on the Stability of Cu-Containing Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2012, 28(07): 1714-1720. doi: 10.3866/PKU.WHXB201204191 shu

Effect of Divalent Metal Ions on the Stability of Cu-Containing 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: 2 March 2012
Available Online: 19 April 2012

We proposed a periodic interaction model for the CuM₂Al-layered double hydroxides (CuM₂Al- LDHs), where M represents the different divalent metal ions (Mg²⁺, Ca²⁺, Zn²⁺, Cd²⁺, Ni²⁺, Co²⁺) that might partially replace the copper ion. Based on density functional theory, the geometry of CuM₂Al-LDHs was optimized using the CASTEP program. The stabilities of Cu-containing LDHs were investigated by analyzing the geometric parameters, electronic distribution, charge populations, hydrogen-bonding, and binding energies. The results showed that the electrostatic interactions between the host layer and the guest played a major role in the laminate thickness of the CuM₂Al-LDHs. M ions had only a minor effect on the central Al³⁺, whereas they had a major effect on the Cu²⁺. Furthermore, M ions with a uniform distribution of valence electrons had only a negligible impact. In addition, in the CuM₂Al-LDHs, where the valance electrons of the M ion were uniform, both the electrostatic interactions between the host layer and the guest and the level of hydrogen-bonding increased. In general, as the period number of the M ion increased, the distortion angle of the system also increased, and the absolute value of the binding energy and the chemical stability of the system decreased. The stability of the CuCo₂Al-LDHs was the lowest of all of those tested because of the nonuniform distribution of the Co²⁺ valence electrons. These results provide a comprehensive understanding of the rules required for the synthesis of Cu-containing LDHs.
- Cu-containing layered double hydroxides,
- Stability,
- Mulliken population,
- Density functional theory,
- Jahn-Teller effect
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) Antonyraj, C. A.; Kannan, S. Appl. Clay Sci. 2011, 53, 297.
3. [3]
  (3) 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
4. [4]
  (4) Aristizabal, A.; Kolafa, M.; Contreras, S.; Dominguez, M.;Llorca, J.; Barrabes, N.; Tichit, D.; Medina, F. Catal. Today2011, 175, 370. doi: 10.1016/j.cattod.2011.02.044
5. [5]
  (5) Barrabes, N.; Garrido, M. A.; Frare, A.; Monzon, A.; Tichit, D.Cata1. Today 2011, 175, 328. doi: 10.1016/j.cattod.2011.03.063
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) Bridier, B.; Lopez, N.; Perez-Ramirez, J. J. Catal. 2010, 269, 80.doi: 10.1016/j.jcat.2009.10.019
8. [8]
  (8) Bridier, B.; Hevia, M. A. G.; Lopez, N.; Perez-Ramirez, J.J. Catal. 2011, 278, 167. doi: 10.1016/j.jcat.2010.11.024
9. [9]
  (9) Velu, S.; Suzuki, K.; Osaki, T. Catal. Lett. 1999, 62, 159. doi: 10.1023/A:1019023811688
10. [10]
  (10) Morpur , S.; Jacono, M. L.; Porta, P. J. Solid State Chem.1996, 122, 324. doi: 10.1006/jssc.1996.0121
11. [11]
  (11) Ni, Z. M.; Yao, P.; Liu, X. M.;Wang, Q. Q.; Xu, Q. Chem. J. Chin. Univ. 2010, 31, 2438. [倪哲明, 姚萍, 刘晓明, 王巧巧, 胥倩. 高等学校化学学报, 2010, 31, 2438.]
12. [12]
  (12) Liu, J.; Yao, P.; Ni, Z. M.; Li, Y.; Shi,W. Acta . Phys. -Chim. Sin. 2011, 27, 2088. [刘娇, 姚萍, 倪哲明, 李远,施炜. 物理化学学报, 2011, 27, 2088.] doi: 10.3866/PKU.WHXB20110923
13. [13]
  (13) Dias, A.; Cunha, L.; Vieira, A. C. Mater. Res. Bull. 2011, 46,1346. doi: 10.1016/j.materresbull.2011.05.022
14. [14]
  (14) Ayala, A.; Fetter, G.; Palomares, E.; Bosch, P. Mater. Lett. 2011,65, 1663 doi: 10.1016/j.matlet.2011.03.004
15. [15]
  (15) Wang, L. G.; Shi,W.; Yao, P.; Ni, Z. M.; Li, Y.; Liu, J. Acta Phys. -Chim. Sin. 2012, 28, 58. [王力耕, 施炜, 姚萍,倪哲明, 李远, 刘娇. 物理化学学报, 2012, 28, 58.]doi: 10.3866/PKU.WHXB20122858
16. [16]
  (16) 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
17. [17]
  (17) Xu, Q.; Ni, Z. M.; Mao, J. H. J. Mol. Struct . -Theochem 2009,915, 122. doi: 10.1016/j.theochem.2009.08.033
18. [18]
  (18) 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.] doi: 10.3866/PKU.WHXB20100111
19. [19]
  (19) Liu, Y. H.; Guo, Y. H.;Wu, J. Y.; Liu, L. Y.; He, J.; Chen, B. H.;Pu, M. Chem. J. Chin. Univ. 2008, 29, 1171. [刘亚辉, 郭玉华, 吴静怡, 刘灵燕, 何静, 陈标华, 蒲敏. 高等学校化学学报, 2008, 29, 1171.]
20. [20]
  (20) Luo, Q. S.; Li, L.;Wang, Z. X.; Duan, X. Chin. Inorg. Chem.2001, 17, 835. [罗青松, 李蕾, 王作新, 段雪. 无机化学学报, 2001, 17, 835.]
21. [21]
  (21) 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
22. [22]
  (22) Ceperley, D. M.; Aider, B. J. Phys. Rev. Lett. 1980, 45, 566. doi: 10.1103/PhysRevLett.45.566
23. [23]
  (23) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
24. [24]
  (24) Kresse, G.; Furthmiiller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
25. [25]
  (25) Duan, X.; Zhang, F. Z. Assembly and Function of Intercalative Materials; Chemical Industry Press: Beijing, 2007; p 93.[段雪, 张法智. 插层组装与功能材料. 北京: 化学工业出版社, 2007: 93.]
26. [26]
  (26) 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.]
27. [27]
  (27) Ye, D. N.; Ai, D. S.; Zeng, R. S. Sci. China Ser. B-Chem. 1999,29, 303. [叶大年, 艾德生, 曾荣树. 中国科学B辑: 化学,1999, 29, 303.]
28. [28]
  (28) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
29. [29]
  (29) Cui, L.; Li, L. F.; Ai, S. Y.; Yin, H. S.; Ju, P.; Liu, T. J. Solid State Electrochem. 2011, 15, 1253. doi: 10.1007/s10008-010-1185-7
30. [30]
  (30) (a) Liu, J.; Li, F.; Evans, D. G.; Duan, X. Chem. Commun. 2003,542.
31. [31]
  (b) Radha, A. V.; Thomas, G. S.; Kamath, P. V.; Shivakumara,C. J. Phys. Chem. B 2007, 111, 3384.
32. [32]
  (c) Xu, Z.; Zeng, H. J. Mater. Chem. 1998, 8, 2499.
33. [33]
  (d) Sampanthar, J. T.; Zeng, H. Chem. Mater. 2001, 13, 4722.
34. [34]
  (31) (a) Ma, R.; Liu, Z.; Li, L.; Iyi, N.; Sasaki, T. J. Mater. Chem.2006, 16, 3809.
35. [35]
  (b) Liu, Z.; Ma, R.; Ebina, Y.; Iyi, N.; Nobuo, I.; Takada, K.;Sasaki, T. Langmuir 2007, 23, 861. doi: 10.1039/b605422f
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