镍镁铝类水滑石的超分子结构、电子性质及稳定性

doi:10.3866/PKU.WHXB201206281

Abstract

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

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): 2051-2056.

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

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