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]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
3. [3]
  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
4. [4]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Fei Liu . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 100036-. doi: 10.3866/PKU.WHXB202408004
5. [5]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
6. [6]
  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
7. [7]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
8. [8]
  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
9. [9]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Corrosion inhibition of nickel-cobalt-phosphide in water by coating TiO₂ layer. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 365-384. doi: 10.11862/CJIC.20240063
10. [10]
  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
11. [11]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
12. [12]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
13. [13]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
14. [14]
  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
15. [15]
  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
16. [16]
  Xuewei BA , Cheng CHENG , Huaikang ZHANG , Deqing ZHANG , Shuhua LI . Preparation and luminescent performance of Sr_1-xZrSi₂O₇∶xDy³⁺ phosphor with high thermal stability. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 357-364. doi: 10.11862/CJIC.20240096
17. [17]
  Renqing Lü , Shutao Wang , Fang Wang , Guoping Shen . Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers. University Chemistry, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119
18. [18]
  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
19. [19]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
20. [20]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185

Get Citation

PDF

XML

Metrics

PDF Downloads(943)
Abstract views(2765)
HTML views(20)

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