Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (09): 2051-2056.doi: 10.3866/PKU.WHXB201206281

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Supramolecular Structure, Electronic Property and Stability of Ni-Mg-Al Layered Double Hydroxides

NI Zhe-Ming, LI Yuan, SHI Wei, XUE Ji-Long, LIU Jiao   

  1. Laboratory of Advanced Catalytic Materials, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China
  • Received:2012-05-21 Revised:2012-06-28 Published:2012-08-02
  • Contact: Ni Zhe-Ming E-mail:jchx@zjut.edu.cn
  • Supported by:

    The project was supported by the Natural Science Foundation of Zhejiang Province, China (Y406069).

Abstract:

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.

Key words: Ni-Mg-Al layered double hydroxide, Density functional theory, Microcosmic structure, Electronic property, Stability

MSC2000: 

  • O641