The page is temporarily unavailable
nginx error!
The page you are looking for is temporarily unavailable.
Please try again later.
Website Administrator
Something has triggered an error on your
This is the default error page for
nginx that is distributed with
It is located
/usr/share/nginx/html/50x.html
You should customize this error page for your own
site or edit the error_page directive in
the nginx configuration file
/etc/nginx/nginx.conf.Supramolecular Structure, Electronic Property and Stability of Ni-Mg-Al Layered Double Hydroxides _Acta Phys Chim Sin
ISSN CN 11-1892/O6CODEN WHXUEU
10.3866/PKU.WHXB &&&&&&&&
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Supramolecular Structure, Electronic Property and Stability of Ni-Mg-Al Layered Double Hydroxides
, LI Yuan, SHI Wei, XUE Ji-Long, LIU Jiao Laboratory of Advanced Catalytic Materials, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China
We established periodical structures for Ni-Mg-Al hydrotalcites (HT) by isomorphous substitution of Mg2+ with Ni2+. We discussed the supramolecular structure, electronic property, and stability of the systems according to computational results based on density functional theory. As Ni2+ content of increased, the average distance between metal cations decreased while the interlayer spacing gradually increased, in agreement with the experimental data. At the same time, electrons gradually transferred from layer to interlayer anions. As a result, the electrostatic interaction, whole supramolecular interaction, and absolute binding energy value of the system increased, improving system stability. Meanwhile, the average M－O bond length decreased, and the distorted O－M－O angles were weakened to some degree. All of these changes are beneficial to the formation of a stable system, so we conclude that Ni-Al-HT is more stable than Mg-Al-HT.
Publication Date (Web):
Corresponding Authors: Ni Zhe-Ming Email: jchx@
The project was supported by the Natural Science Foundation of Zhejiang Province, China (Y406069).
Cite this article:
NI Zhe-Ming, LI Yuan, SHI Wei, XUE Ji-Long, LIU Jiao. Supramolecular Structure, Electronic Property and Stability of Ni-Mg-Al Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2012,28 (09): .
&& doi: 10.3866/PKU.WHXB
<INPUT type="hidden" value="I thought you might be interested in the article I found in the publication:《Acta Phys. -Chim. Sin.》 about “Ni-Mg-Al layered double hydroxide|Density functional theory|Microcosmic structure|Electronic property|Stability”. URL:" name="neirong">
(1) Cavani, F.; Trifir&, F.; Vaccari, A. Catal. Today 1991, 11, 173.doi:
(2) Pillai, U. R.; Sahle, D. E. J. Mol. Catal. A-Chem. 2003, 191, 93.doi:
(3) Bellotto, M.; Rebours, B.; Clause, O.; Lynch, L. J. Phys. Chem.1996, 100, 8535. doi:
(4) Marangoni, R.; Ferreira, D.; Mikowski, A.;Wypych, F. J. Solid State Electrochem. 2011, 15, 303. doi:
(5) Alongi, J.; Tata, J.; Frache, A. Cellulose 2011, 18, 179.
(6) Gasser, M. S. Colloid Surface B 2009, 73, 103. doi:
(7) Park, K.; Kim, K. Y.; Lu, L.; Lim, T. H. Hong, S. A.; Lee, H. I.Fuel Cells 2007, 3, 211.
(8) Lebedeva, O.; Tichit, D.; Coq, B. Appl. Catal. A-Gen. 1999,183, 61. doi:
(9) Duan, X.; Zhang, F. Z. Assembly and Function of Intercalative Materials; Chemical Industry Press: Beijing, 2007; pp 360-361.[段雪, 张法智. 插层组装与功能材料. 北京: 化学工业出版社, 1.]
(10) Shen, Y. M.;Wu, J.; Zhang, H.; Liu, C. H.; Zhang, Z. X.Materials Review 2005, 19, 131. [申延明, 吴静, 张惠,刘长厚, 张振祥. 材料导报, 2005, 19, 131.]
(11) Xie, X. M. Chin. J. Inorg. Chem. 2000, 16, 43. [谢鲜梅. 无机化学学报, 2000, 16, 43.]
(12) Xie, X. M.; Liu, J. X.; An, X.;Wu, Z. H.;Wang, Z. Z. J. Fuel Chemical Techtry 2003, 31, 620. [谢鲜梅, 刘洁翔, 安霞,武正簧, 王志忠. 燃料化学学报, 2003, 31, 620.]
(13) Xie, X. M.;Wu, X.; Du, Y. L.; Yan, K.;Wang, Z. Z. Modern Chemical Industry 2006, 26, 92. [谢鲜梅, 吴旭, 杜亚丽,严凯, 王志忠. 现代化工, 2006, 26, 92.]
(14) Zhao, Y.; Jiao, Q.; Liang, J.; Li, C. H. Chem. Res. Chin. Univ.2005, 21, 471.
(15) Zhao, N. Q. Preparation and Catalysis Studies of LDH Graftedon Carbon Nanotubes and Electrospinning Study of PVP/LDHComposite Fibers. M.S. Thesis, Beijing University of ChemicalTechnology, Beijing, 2008. [赵乃秋. 水滑石接枝碳纳米管的制备及其催化性能研究及水滑石掺杂高聚物静电纺丝的初步研究[D]. 北京: 北京化工大学, 2008.]
(16) Pan, G. X.; Ni, Z. M.; Cao, F.; Li, X. N. Chin. Ceram. Soc.2010, 4, 1328. [潘国祥, 倪哲明, 曹枫, 李小年. 硅酸盐学报, 2010, 4, 1328.]
(17) Yan, H.; Lu, J.;Wei, M.; Ma, J.; Li, H.; He, J.; Evans, D. G.;Duan, X. J. Phys. Chem. A 2009, 113, 6133.
(18) 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.]
(19) 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:
(20) Cao, G. T.; Xu, Q.; Ni, Z. M. Acta Chim. Sin. 2011, 69, 2947.[曹根庭, 胥倩, 倪哲明. 化学学报, 2011, 69, 2947.]
(21) Segall, M. D.; Linda, P.; Probert, M.; Pickard, C.; Hasnip, P.;Clark, S.; Payne, M. J. Phys. -Condes. Matter 2002, 14, 2717.doi:
(22) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 3865. doi:
(23) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi:
(24) Ktrin, T.; Axel, G. J. Comput. Chem. 2012, 33, 695. doi:
(25) Zhou, L. Y. Quantum Mechanics Foundation of Solid State Physics; Chongqing University Press: Chongqing, 1989; pp160-161. [周凌云. 固体物理的量子力学基础. 重庆:重庆大学出版社, 1.]
(26) Duan, X.; Zhang, F. Z. Intercalative Assembly of Inorganic Supramolecular Materials; Chemical Industry Press: Beijing,2009; pp 19-21. [段雪, 张法智. 无机超分子材料的插层组装化学. 北京: 化学工业出版社, .]
(27) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi:
(28) Shannon, R. D. Acta Cryst. 1976, 32, 751. doi:Untitled Document
June 2007 &#65288;6 &#26376;&#65289;
[TV Series] CHINESE DVD Bo li
[TV Series] CHINESE DVD Guan dong
[TV Series] CHINESE DVD Hui dao
[TV Series] CHINESE DVD Qia tong
[TV Series] CHINESE DVD Qing chun
[TV Series] CHINESE DVD Shuang xiang
[TV Series] CHINESE DVD Wei ai
CHINESE 152.47 Sato
Sato, Ayako
CHINESE 153 Chen
Chen, Shengying.
CHINESE 294.342 Sogyal
Sogyal, Rinpoche.
CHINESE 338.04092 Huang/Wu
Wu, A'lun.
CHINESE 338.88 Omae
Omae, Kenichi
CHINESE 428.2 Wang/1
CHINESE 635.965
Li, Jiafa.
CHINESE 635.986 Tanaka
Tanaka, Yasuko
CHINESE 636.7 Xiao
Xiao, Dunyao.
CHINESE 641.555 Liang
Liang, Qiongbai.
CHINESE 641.6383 Lin
Lin, Meihui.
CHINESE 641.65 FangRen
Fang Ren, Lisha.
CHINESE 641.664 Gu
Gu, Huixue.
CHINESE 641.822 Zeng
Zeng, Xiubao
CHINESE 646.4 Mano
Mano, Akiko.
CHINESE 646.726 Mei 101
CHINESE 648.5 Chen 300
Chen, Anqi.
CHINESE 648.5 Lin 300
Lin, Sufen.
CHINESE 649.1 Tanaka, K. ! :
Tanaka, Kimiko
CHINESE 649.33 Huang
Huang, Zili.
CHINESE 745.59 Ogura
Ogura, Yukiko.
CHINESE BIOG 813.6 Burroughs
Burroughs, Augusten.
CHINESE BIOG 895.14 Hu/Jiang , ,
Jiang, Yongzhen.
CHINESE 951.026 Dangnianmingyue
Dangnianmingyue.
CHINESE DVD Bu shi
CHINESE DVD Gong fu
CHINESE DVD Laundry
CHINESE DVD Sen yuan
CHINESE DVD Tian shang
CHINESE DVD Tian xin
CHINESE DVD Tie Dao
CHINESE FICTION Albom, M.
Albom, Mitch
CHINESE FICTION Ge
CHINESE FICTION Lowes
CHINESE FICTION Mo, Y./Cang
CHINESE FICTION Mo, Y./Mei
CHINESE FICTION Parkhurst
Parkhurst, Carolyn
CHINESE FICTION Su, T./Ku
CHINESE FICTION Wang, A./Qi
Wang, Anyi.
CHINESE FICTION Zhang, X.
Zhang, Xiaoxian.
CHINESE Yu, H./Hu
CHINESE133.52 Tang 2007
Tang, Liqi.
2007 &#65288;5 &#26376;&#65289;
[TV Series] CHINESE DVD Bo li
[TV Series] CHINESE DVD Liang Shanbo
[TV Series] CHINESE DVD San you
[TV Series] CHINESE DVD Zai ci
CHINESE 158.1 Hafo 10
CHINESE 158.1 Zhong :
Zhong, Shi.
CHINESE 158.2 Chang
Chang, Chenzi.
CHINESE 305.5234 Mayle
Mayle, Peter.
CHINESE 332.024 Eker
Eker, T. Harv.
CHINESE 355.02 Chen/Sunzi
Chen, Zhiping.
CHINESE 362.10973 Barlett
Barlett, Donald L.
CHINESE 509 Fisher
Fisher, Len.
CHINESE 613.2 Lin
Lin, Guangchang
CHINESE 615.822 Liu
Liu, Rongqi.
CHINESE 616.97 Clough
Clough, Joanne.
CHINESE 640 Quan
CHINESE 641.22 Atkins
Atkins, Susy.
CHINESE 641.563 Wang
Wang, Peiren.
CHINESE 641.563 Zhuang
Zhuang, Shoumei.
CHINESE 641.5951 Aji
CHINESE 641.815 Fang
Fang, Yumei.
CHINESE 641.82 Yan
Yan, Qiuli.
CHINESE 641.822 Cai 100
Cai, Quancheng.
CHINESE 641.86 Chen
Chen, Mingli.
CHINESE 720.95 Nishioka
Nishioka, Tsunekazu
CHINESE 751.45 Tu
CHINESE 818.5 Qiu :
Qiu, Ruijin.
CHINESE 895.14 Xinglinzi
CHINESE 895.14 Yu/Jie
Yu, Qiuyu.
CHINESE 895.14 Yu/Qian
Yu, Qiuyu.
CHINESE 895.18 Yi/Zhong
Yi, Zhongtian
CHINESE 951 Li
Li, Weiwei.
CHINESE 951.026 Dangnianmingyue
Dangnianmingyue.
CHINESE 951.032092 Yongzheng/Li
Li, Hongjun.
CHINESE 951.057 Kuang
Kuang, Chen.
CHINESE 973.92 Zhong
Zhong, Lunna.
CHINESE DVD Da lao
CHINESE DVD Han jiang
CHINESE DVD He nei
CHINESE DVD Hong Meili
CHINESE DVD Lai ru
CHINESE DVD Men tu
CHINESE DVD Ming Ming
CHINESE DVD Rong zhi
CHINESE DVD Ruan Lingyu
CHINESE DVD San Xia hao ren
CHINESE DVD Shuang zi
CHINESE DVD Suzhou he
CHINESE DVD Tai yang
CHINESE DVD Tuya de
CHINESE DVD Wo bu
CHINESE DVD Wo yao
CHINESE DVD Xiang yi
CHINESE DVD Xin zhong
CHINESE DVD Yu Guanyin
CHINESE DVD Yun shui yao
CHINESE DVD Zhu guang
CHINESE DVD Zhui ai
CHINESE FICTION Liulibosu
Liulibosu.
CHINESE FICTION Picoult
Picoult, Jodi
CHINESE FICTION Wang, A./Ge
Wang, Anyi.
CHINESE FICTION Wang, A./Shang
Wang, Anyi.
CHINESE FICTION Wang, A./Zhu
Wang, Anyi.
CHINESE VCD Tuya de
CHINESE VCD Wu ji
April 2007 &#65288;4 &#26376;&#65289;
[TV Series] CHINESE DVD 915.1 Zai
[TV Series] CHINESE DVD Bali Lian
[TV Series] Chinese DVD Bao mu
[TV Series] CHINESE DVD Lei yu
[TV Series] CHINESE DVD Ni shi
[TV Series] CHINESE DVD Qu hai
[TV Series] CHINESE DVD Tian guo
[TV Series] CHINESE DVD Xiao fu
[TV Series] CHINESE DVD Xiao fu
[TV Series] CHINESE DVD Xiao fu
[TV Series] CHINESE DVD Yue wang
[TV Series] CHINESE DVD Yue wang
[TV Series] CHINESE DVD Zhen guan
[TV Series] CHINESE DVD Zhen guan
[TV Series] CHINESE DVD Zhen guan
[TV Series] CHINESE DVD Zhuan jiao
CHINESE 153.6 Pease ,
Pease, Allan.
CHINESE 155.2 Chang
Chang, Chenzi.
CHINESE 158.1 Chang
Zhang, Chenzi.
CHINESE 158.1 Ren
CHINESE 158.1 Wu
Wu, Ruoquan.
CHINESE 158.2 Fang
Fang, Zhou.
CHINESE 158.2 Ke
CHINESE 299.514 Yu &&&&
CHINESE 306.0973 Johnson
Johnson, Steven
CHINESE 340.092 Dershowitz
Dershowitz, Alan M.
CHINESE 495.1 Lindqvist
Lindqvist, Cecilia.
CHINESE 576.5 Carroll
Carroll, Sean B.
CHINESE 610.951 Ban
CHINESE 613.7046 Shen
CHINESE 616.024 Zhuang
Zhuang, Shuqin.
CHINESE 617.564 Li 100
Li, Shiying.
CHINESE 635.9344 Liu
Liu, Qingyong.
CHINESE 635.965 Jia
Zhang, Xiuxin (edito
CHINESE 641.5952 Murata
Murata, Yuko.
CHINESE 641.5952 Ou
CHINESE 641.5952 Yong
Yong, Liansheng.
CHINESE 641.6318 Zhang
Zhang, Ying.
CHINESE 641.6318 Zi
Zhang, Benteng (edit
CHINESE 641.81 Yi
CHINESE 641.81 Zhang 150
Zhang, Ruiwen.
CHINESE 641.822 Cai 100
Cai, Quancheng.
CHINESE 641.8653 Chen
Chen, Mingli.
CHINESE 649.1 Li
CHINESE 737.6 Deng
Deng, Sanmu.
CHINESE 745.6199 Qi
CHINESE 745.92 Lan
Lan, Xinmin.
CHINESE BIOG 791.43092 Gong/Su
CHINESE 895.18 Yi/Du
Yi, Zhongtian
CHINESE 895.18 Yi/Xian
Yi, Zhongtian
CHINESE 951 Rui
Rui, Chuanming.
CHINESE 951 Spence
Spence, Jonathan D.
CHINESE 951 Yang
Yang, Jian.
CHINESE 951 Zhang
Zhang, Ming
CHINESE 951.026 Zhu/Dang
Dangnianmingyue.
CHINESE 951.057 Wo 1976
CHINESE 951.95 Yi 1%
Yi, Myong-bak.
CHINESE DVD 792 Er
CHINESE DVD Chun qing
CHINESE DVD Fu zi
CHINESE DVD Gui ma
CHINESE DVD Yi ma
CHINESE DVD Zai jian
CHINESE FICTION Kehlmann
Kehlmann, Daniel
CHINESE FICTION Shimada
Shimada, Yoshichi
CHINESE FICTION Woolf
Woolf, Virginia
CHINESE FICTION Zhang
Zhang, Yueran.
CHINESE VCD Bie na
CHINESE VCD Dian tai
CHINESE VCD Xin Zhong
CHINESE VCD Yi ma
March 2007 &#65288;3 &#26376;&#65289;
[TV Series] CHINESE DVD Bei shang
[TV Series] CHINESE DVD Gong
[TV Series] CHINESE DVD Jia you
[TV Series] CHINESE DVD Jia you
[TV Series] CHINESE DVD Jia you
[TV Series] CHINESE DVD Ju zi
[TV Series] CHINESE DVD Yan hu
CHINESE 004.67 Google/Vise
Vise, David A.
CHINESE 158.1 Wu
Wu, Danru.
CHINESE 299.514 Xiao
Xiao, Xiao.
CHINESE 641.813 Liang/Chun
Liang, Zhihua.
CHINESE 641.813 Liang/Dong
Liang, Zhihua.
CHINESE 641.813 Liang/Qiu
Liang, Zhihua.
CHINESE 641.813 Liang/Xia
Liang, Zhihua.
CHINESE 791.43092 Xu
Xu, Jinglei.
CHINESE 895.18 Yi
Yi, Zhongtian
CHINESE 951.132 Dai
Dai, Dunbang.
CHINESE DVD 781.62 Tan
CHINESE DVD 782.14 Puccini
Puccini, Giacomo,; 1
CHINESE DVD 792 Er 2007
CHINESE DVD Bie na
CHINESE DVD Da hong
CHINESE DVD Fu zi
CHINESE DVD Jian feng 2
CHINESE DVD Lian ai
CHINESE DVD Luo ye
CHINESE DVD Man cheng
CHINESE DVD Meng :
CHINESE DVD Mian sha
CHINESE DVD Mo gong
CHINESE DVD Ru guo mei
CHINESE DVD Xiao huang
CHINESE DVD You qian
CHINESE FICTION Auster
Auster, Paul.
CHINESE VCD 781.62 Song
Song, Zuying.
CHINESE VCD Xin xiang
February 2007 &#65288;2 &#26376;&#65289;
[TV SERIES] CHINESE DVD Bai wan
[TV Series] CHINESE DVD Lu ding
[TV SERIES] CHINESE DVD Wo de
[TV Series] CHINESE DVD Xin jie
CHINESE DVD Ai qing
CHINESE DVD Cha ban
CHINESE DVD Da Shanghai
CHINESE DVD Nan cai
CHINESE DVD Que sheng
CHINESE DVD San xia
CHINESE DVD Shang cheng
CHINESE DVD Sheng ri
CHINESE DVD Wo de
CHINESE DVD Xin zhong
CHINESE FICTION Zhang
Zhang, Jie.
January 2007 &#65288;1 &#26376;&#65289;
[TV Series] CHINESE DVD Jian dao
[TV Series] CHINESE DVD Ma ma
[TV Series] CHINESE DVD Ni lai
[TV Series] CHINESE DVD Qi shi
[TV Series] CHINESE DVD Ru guo
[TV Series] CHINESE DVD Shen tan
[TV Series] CHINESE DVD Ye shen
CHINESE 158.1 Zhao
Zhao, Yongxin.
CHINESE 306.7 Wu
Wu, Danru.
CHINESE 338.040922 Wang
Wang, Yang.
CHINESE 428.2 Wang . 3,
CHINESE 495.1 Tong
CHINESE 495.1 Zhong
Zhong, Aide.
CHINESE 641.5 Dong 150
Dong, Mengxiu.
CHINESE 641.5 Zhou
Zhou, Jingyao.
CHINESE 641.552 Cai
Cai, Wanli
CHINESE 641.563 Guo 75
Guo, Qizhao.
CHINESE 641.563 Guo 75
Guo, Qizhao.
CHINESE 641.563 Guo 80
Guo, Qizhao.
CHINESE 641.5631 Zeng 63
Zeng, Sumei.
CHINESE 641.5951 Huang 500
Huang, Meili
CHINESE 641.5951 Jiang
CHINESE 641.59519 Han
Han, Rongshi.
CHINESE 641.5952 Zhang 60
Zhang, Ruiwen.
CHINESE 641.81 Jian DIY
Jian, Zhiyan.
CHINESE 641.813 Guo 76
Guo, Qizhao.
CHINESE 641.813 Xiao 36
CHINESE 641.815 Wang
Wang, Shenxi.
CHINESE 641.822 Guo 76
Guo, Qizhao.
CHINESE 641.81 Cai 101
Cai, Quancheng.
CHINESE 641.86 Zeng 77
Zeng, Sumei
CHINESE 649.1 Zhang 99%
Zhang, Binghui
CHINESE 658 Drucker
Drucker, Peter F.
CHINESE 658.8 KIyosaki
Kiyosaki, Robert T.
CHINESE BIOG 759.951 Chen/Yang
Yang, Changxun.
CHINESE BIOG 791.45092 Winfrey/Garson
Garson, Helen S.
CHINESE BIOG 895.1 Xu/Han
Han, Shishan.
CHINESE 895.17 Zhou
Zhou, Rui.
CHINESE 895.18 Huang
Huang, Zongying.
CHINESE 895.68 Murakami
Murakami, Haruki
CHINESE 915.1 Niu
Niu, Xiaoyan.
CHINESE 951 Zhongguo
CHINESE 951 Zhongguo
CHINESE BIOG 951.05092 Zhang
Zhang, Yihe
CHINESE DVD 609 Tian
CHINESE DVD Ai qing
CHINESE DVD Balzac
CHINESE DVD Happy
CHINESE DVD King
CHINESE DVD Lan feng
CHINESE DVD Mo gong
CHINESE DVD Not
CHINESE DVD Road
CHINESE DVD San fen
CHINESE DVD Story
CHINESE DVD Xiang cun
CHINESE DVD Yun shui
CHINESE FICTION Dai
Dai, Sijie
CHINESE FICTION Pu
Pu, Songling
CHINESE FICTION Tengjingshu
Tengjingshu.
CHINESE FICTION Yamamoto
Yamamoto, Fumio
CHINESE FICTION Yishu
CHINESE FICTION Yishu
CHINESE FICTION Yishu
CHINESE FICTION Yishu
CHINESE FICTION Zhang, X.
Zhang, Xiaoxian.
CHINESE VCD Piao liang}