| 铜锌铝三元水滑石畸变结构和稳定性的理论研究 |
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| 引用本文： | 倪哲明,姚萍,刘晓明,王巧巧,胥倩.铜锌铝三元水滑石畸变结构和稳定性的理论研究[J].高等学校化学学报,2010,31(12):2438-2444. |
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| 作者姓名： | 倪哲明 姚萍 刘晓明 王巧巧 胥倩 |
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| 作者单位： | 浙江工业大学化学工程与材料科学学院,先进催化材料实验室,杭州,310032 |
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| 基金项目： | 浙江省自然科学基金(批准号:Y406069)资助 |
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| 摘 要： | 基于密度泛函理论,用CASTEP程序模块构建水滑石(CuxZn3-xAl-LDHs)周期性计算模型,进行模型的几何全优化,对各体系的结构参数、氢键、Mulliken电荷布居及结合能等进行分析,探讨体系中的Jahn-Teller效应和结构稳定性.计算结果表明,层板中Cu2+与Zn2+交错排列的构型比较稳定.随着层板上Cu2+取代Zn2+的量增多,晶胞对称性变差,但Cu2+的Jahn-Teller效应对中心Al3+的影响较小.CuxZn3-xAl-LDHs(x=0～3)体系中离子键逐渐变强,共价键逐渐变弱,体系整体上由共价型晶体向离子型晶体转变.体系中Jahn-Teller效应导致的畸变使主-客体作用力增强,其中静电作用力减弱,氢键强度变大,且氢键作用占优势.总体上,体系的结合能绝对值逐渐减小,稳定性降低,这对于合成含铜的LDHs材料具有理论指导意义.
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| 关 键 词： | 水滑石 畸变角 Jahn–Teller效应 结合能 密度泛函理论 |
| 收稿时间： | 2010-05-14 |
Theory Study on the Distorted Structure and Stability of Copper-Zinc-Aluminum Layered Double Hydroxides |
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| NI Zhe-Ming,YAO Ping,LIU Xiao-Ming,WANG Qiao-Qiao,XU Qian.Theory Study on the Distorted Structure and Stability of Copper-Zinc-Aluminum Layered Double Hydroxides[J].Chemical Research In Chinese Universities,2010,31(12):2438-2444. |
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| Authors: | NI Zhe-Ming YAO Ping LIU Xiao-Ming WANG Qiao-Qiao XU Qian |
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| Institution: | NI Zhe-Ming,YAO Ping,LIU Xiao-Ming,WANG Qiao-Qiao,XU Qian(Laboratory of Advanced Catalytic Materials,College of Chemical Engineering and Materials Science,Zhejiang University of Technology,Hangzhou 310032,China) |
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| Abstract: | We proposed a periodic interaction model for the layered double hydroxides,CuxZn3-xAl-LDHs.Based on density functional theory,the geometry of CuxZn3-xAl-LDHs was optimized with the CASTEP program.Jahn-Teller effect and the stability were investigated by analyzing the geometric parameters,hydrogen-bonding,charge populations,and binding energies.The results showed that the structure of staggered arrangement of Cu2+ and Zn2+ in the layer was relatively stable.As the amount of Cu2+ substituted Zn2+ in the layer... |
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| Keywords: | Layered double hydroxide Distortion angle Jahn-Teller effect Binding energy Density functional theory |
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