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
1. [1]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
2. [2]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
3. [3]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
4. [4]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
5. [5]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
6. [6]
  Xiaoning TANG , Junnan LIU , Xingfu YANG , Jie LEI , Qiuyang LUO , Shu XIA , An XUE . Effect of sodium alginate-sodium carboxymethylcellulose gel layer on the stability of Zn anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1452-1460. doi: 10.11862/CJIC.20240191
7. [7]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
8. [8]
  Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
9. [9]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
10. [10]
  Yuena Yang , Xufang Hu , Yushan Liu , Yaya Kuang , Jian Ling , Qiue Cao , Chuanhua Zhou . The Realm of Smart Hydrogels. University Chemistry, 2024, 39(5): 172-183. doi: 10.3866/PKU.DXHX202310125
11. [11]
  Yunxin Xu , Wenbo Zhang , Jing Yan , Wangchang Geng , Yi Yan . A Fascinating Saga of “Energetic Materials”. University Chemistry, 2024, 39(9): 266-272. doi: 10.3866/PKU.DXHX202307008
12. [12]
  Xiaomei Ning , Liang Zhan , Xiaosong Zhou , Jin Luo , Xunfu Zhou , Cuifen Luo . Preparation and Electro-Oxidation Performance of PtBi Supported on Carbon Cloth: A Recommended Comprehensive Chemical Experiment. University Chemistry, 2024, 39(11): 217-224. doi: 10.3866/PKU.DXHX202401085
13. [13]
  Shipeng WANG , Shangyu XIE , Luxian LIANG , Xuehong WANG , Jie WEI , Deqiang WANG . Piezoelectric effect of Mn, Bi co-doped sodium niobate for promoting cell proliferation and bacteriostasis. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1919-1931. doi: 10.11862/CJIC.20240094
14. [14]
  YanYuan Jia , Rong Rong , Jie Liu , Jing Guo , GuoYu Jiang , Shuo Guo . Unity is Strength, and Independence Shines: A Science Popularization Experiment on AIE and ACQ Effects. University Chemistry, 2024, 39(9): 349-358. doi: 10.12461/PKU.DXHX202402035
15. [15]
  Wen YANG , Didi WANG , Ziyi HUANG , Yaping ZHOU , Yanyan FENG . La promoted hydrotalcite derived Ni-based catalysts: In situ preparation and CO₂ methanation performance. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 561-570. doi: 10.11862/CJIC.20230276
16. [16]
  Qilu DU , Li ZHAO , Peng NIE , Bo XU . Synthesis and characterization of osmium-germyl complexes stabilized by triphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1088-1094. doi: 10.11862/CJIC.20240006
17. [17]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
18. [18]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
19. [19]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
20. [20]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149

Get Citation

PDF

XML

Metrics

PDF Downloads(943)
Abstract views(2683)
HTML views(12)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142