镍镁铝类水滑石的超分子结构、电子性质及稳定性

引用本文: 倪哲明, 李远, 施炜, 薛继龙, 刘娇. 镍镁铝类水滑石的超分子结构、电子性质及稳定性[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201206281 shu

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

镍镁铝类水滑石的超分子结构、电子性质及稳定性

基金项目:
浙江省自然科学基金(Y406069)资助项目 (Y406069)

摘要:

以Ni²⁺同晶取代Mg²⁺的方式构建镍镁铝类水滑石(HT)的周期性计算模型, 通过进行密度泛函理论计算,研究了含镍水滑石的的超分子结构、电子性质及稳定性. 结果表明, 随着镍离子逐渐取代镁离子, 金属离子之间的平均距离逐渐减小, 层间距逐渐增大, 与实验结果一致. 与此同时, 电子逐渐从主体层板向客体阴离子传递,导致主客体之间的静电作用力及整体超分子作用力逐渐增强, 结合能的绝对值逐渐增大, 体系的稳定性增加.在微观结构上, 电子传递行为使层板中平均金属―氧键键长逐渐减小, 且金属配位角的畸变情况得到一定程度的缓解, 这些变化都有利于形成更稳定的体系, 说明镍铝类水滑石在理论上比镁铝水滑石更稳定.

关键词:

English

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: 02 August 2012
Fund Project:
浙江省自然科学基金(Y406069)资助项目

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:

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沈阳化工大学材料科学与工程学院沈阳 110142

镍镁铝类水滑石的超分子结构、电子性质及稳定性

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

镍镁铝类水滑石的超分子结构、电子性质及稳定性

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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