Citation: 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 Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201206281 shu

Supramolecular Structure, Electronic Property and Stability of Ni-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: 21 May 2012
Available Online: 28 June 2012
Fund Project: 浙江省自然科学基金(Y406069)资助项目 (Y406069)

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.
- Ni-Mg-Al layered double hydroxide,
- Density functional theory,
- Microcosmic structure,
- Electronic property,
- Stability
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沈阳化工大学材料科学与工程学院沈阳 110142