Citation: LIU Jiao, YAO Ping, NI Zhe-Ming, LI Yuan, SHI Wei. Jahn-Teller Effect of Cu-Mg-Al Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2088-2094. doi: 10.3866/PKU.WHXB20110923 shu

Jahn-Teller Effect of Cu-Mg-Al 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: 9 May 2011
Available Online: 15 July 2011

We propose a periodic interaction model for the layered double hydroxides, Cu_xMg_3-xAl-LDHs (x=0-3). Based on density functional theory, the geometries of Cu_xMg_3-xAl-LDHs(x=0-3) were optimized using the CASTEP program. The Jahn-Teller effect and the stability were investigated by analyzing the geometric parameters, electronic arrangement, hydrogen-bonding, charge populations, and binding energies. The results show that the Jahn-Teller effect exists in the unfilled Cu²⁺ d orbital and also exists in the unfilled Mg²⁺ p orbital. The two orbitals affect the Jahn-Teller distortion of the metal ions. In Cu_xMg_3-xAl-LDHs(x=0-3), both aluminum and magnesium exist in stabilized octahedral forms. With an increase of Cu²⁺ in the layer the octahedral of copper changes from a flat configuration to a stable elongated configuration and the Jahn-Teller stabilization energy of the system gradually increases. In general, with an increase of Cu²⁺ in the layer the distortion caused by the Jahn-Teller effect weakens hydrogen-bonding and the electrostatic interactions between the host layer and the guest. The absolute value of the binding energy decreases and the chemical stability of the system decreases as well. This allows us to theoretically understand the Jahn-Teller effect better for the synthesis of copper-containing LDHs.
- Layered double hydroxide,
- Jahn-Teller effect,
- Density functional theory,
- Binding energy,
- Mulliken population
1. [1]
  (1) Kovanda, F.; Jirátová, K.; Rymes, J.; Kolousek, D. Appl. Clay Sci. 2001, 18, 71.
2. [2]
  (2) Centi, G.; Fornasari, G.; bbi, C.; Livi, M.; Trifiro, F.; Vaccari, A. Catal. Today 2002, 73, 287.
3. [3]
  (3) Busca, G.; Costantino, U.; Marmottini, F.; Montanari, T.; Patrono, P.; Pinzari, F.; Ramis, G. Appl. Catal. A-Gen. 2006, 310, 70.
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.
5. [5]
  (5) 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.
6. [6]
  (6) Bridier, B.; Lopez, N.; Perez-Ramirez, J. J. Catal. 2010, 269, 80.
7. [7]
  (7) Bridier, B.; Hevia, M. A. G.; Lopez, N.; Perez-Ramirez, J. J. Catal. 2011, 278, 167.
8. [8]
  (8) Velu, S.; Swamy, C. S. Appl. Catal. A-Gen. 1996, 145, 141.
9. [9]
  (9) Velu, S.; Suzuki, K.; Osaki, T. Catal. Lett. 1999, 62, 159.
10. [10]
  (10) Morpur , S.; Jacono, M. L.; Porta, P. J. Solid State Chem. 1996, 122, 324.
11. [11]
  (11) Lu, R. Q.; Zhang, N. N. J. Nat. Gas Chem. 2010, 19, 179.
12. [12]
  (12) Yan, H.; Lu, J.;Wei, M.; Ma, J.; Li, H.; He, J.; Evans, D. G.; Duan, X. J. Mol . Struct . -Theochem 2008, 866, 34.
13. [13]
  (13) Becke, A. D. Chem. Phys. 1993, 98, 5648.
14. [14]
  (14) Lee, C.; Yang,W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
15. [15]
  (15) Yan, H.;Wei, M.; Ma, J.; Li, F.; Evans, D. G.; Duan, X. J. Chem. Phys. A 2009, 113, 6133.
16. [16]
  (16) Vanderbilt, D. Phys . Rev . B 1990, 41, 7892.
17. [17]
  (17) 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.]
18. [18]
  (18) Xu, Q.; Ni, Z. M.; Mao, J. H. J. Mol. Struct . -Theochem 2009, 915, 122.
19. [19]
  (19) Yan, H.;Wei,W.; Ma, J.; Evans, D. G.; Duan, X. J. Phys. Chem. A 2010, 114, 7369.
20. [20]
  (20) 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.]
21. [21]
  (21) 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, l171. [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, l171.]
22. [22]
  (22) Luo, Q. S.; Li, L.;Wang, Z. X.; Duan, X. Chin. J. Inorg. Chem. 2001, 17, 835. [罗青松, 李蕾, 王作新, 段雪. 无机化学学报, 2001, 17, 835.]
23. [23]
  (23) Cavani, F.; Trifiro, F.; Vaccari, A. Catal. Today 1991, 11, 173.
24. [24]
  (24) 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.]
25. [25]
  (25) Segall, M. D.; Linda, P.; Probert, M.; Pickard, C.; Hasnip, P.; Clark, S.; Payne, M. J . Phys . -Condes . Matter 2002, 14, 2717.
26. [26]
  (26) Ceperley, D. M.; Aider, B. J. Phys. Rev. Lett. 1980, 45, 566.
27. [27]
  (27) Kresse, G.; Furthmiiller, J. Phys. Rev. B 1996, 54, 11169.
28. [28]
  (28) 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.]
29. [29]
  (29) 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.]
30. [30]
  (30) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
1. [1]
  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
2. [2]
  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
3. [3]
  Tongtong Zhao , Yan Wang , Shiyue Qin , Liang Xu , Zhenhua Li . New Experiment Development: Upgrading and Regeneration of Discarded PET Plastic through Electrocatalysis. University Chemistry, 2024, 39(3): 308-315. doi: 10.3866/PKU.DXHX202309003
4. [4]
  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
5. [5]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
6. [6]
  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
7. [7]
  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
8. [8]
  Jin Yan , Chengxia Tong , Yajie Li , Yue Gu , Xuejian Qu , Shigang Wei , Wanchun Zhu , Yupeng Guo . Construction of a “Dual Support, Triple Integration” Chemical Safety Practical Education System. University Chemistry, 2024, 39(7): 69-75. doi: 10.12461/PKU.DXHX202405008
9. [9]
  Kai CHEN , Fengshun WU , Shun XIAO , Jinbao ZHANG , Lihua ZHU . PtRu/nitrogen-doped carbon for electrocatalytic methanol oxidation and hydrogen evolution by water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1357-1367. doi: 10.11862/CJIC.20230350
10. [10]
  Tengjiao Wang , Tian Cheng , Rongjun Liu , Zeyi Wang , Yuxuan Qiao , An Wang , Peng Li . Conductive Hydrogel-based Flexible Electronic System: Innovative Experimental Design in Flexible Electronics. University Chemistry, 2024, 39(4): 286-295. doi: 10.3866/PKU.DXHX202309094
11. [11]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
12. [12]
  Qiang Zhou , Pingping Zhu , Wei Shao , Wanqun Hu , Xuan Lei , Haiyang Yang . Innovative Experimental Teaching Design for 3D Printing High-Strength Hydrogel Experiments. University Chemistry, 2024, 39(6): 264-270. doi: 10.3866/PKU.DXHX202310064
13. [13]
  Ji-Quan Liu , Huilin Guo , Ying Yang , Xiaohui Guo . Calculation and Discussion of Electrode Potentials in Redox Reactions of Water. University Chemistry, 2024, 39(8): 351-358. doi: 10.3866/PKU.DXHX202401031
14. [14]
  Qingyang Cui , Feng Yu , Zirun Wang , Bangkun Jin , Wanqun Hu , Wan Li . From Jelly to Soft Matter: Preparation and Properties-Exploring of Different Kinds of Hydrogels. University Chemistry, 2024, 39(9): 338-348. doi: 10.3866/PKU.DXHX202309046
15. [15]
  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
16. [16]
  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
17. [17]
  Chuanming GUO , Kaiyang ZHANG , Yun WU , Rui YAO , Qiang ZHAO , Jinping LI , Guang LIU . Performance of MnO₂-0.39IrO_x composite oxides for water oxidation reaction in acidic media. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1135-1142. doi: 10.11862/CJIC.20230459
18. [18]
  Qingqing SHEN , Xiangbowen DU , Kaicheng QIAN , Zhikang JIN , Zheng FANG , Tong WEI , Renhong LI . Self-supporting Cu/α-FeOOH/foam nickel composite catalyst for efficient hydrogen production by coupling methanol oxidation and water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1953-1964. doi: 10.11862/CJIC.20240028
19. [19]
  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
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(1289)
Abstract views(3642)
HTML views(192)

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