Citation: WANG Li-Geng, SHI Wei, YAO Ping, NI Zhe-Ming, LI Yuan, LIU Jiao. Microstructure and Jahn-Teller Effect of Cu-Zn-Mg-Al Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2012, 28(01): 58-64. doi: 10.3866/PKU.WHXB20122858 shu

Microstructure and Jahn-Teller Effect of Cu-Zn-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: 5 September 2011
Available Online: 24 October 2011

We propose a periodic interaction model for layered double hydroxides, CuZnMgAl quaternary hydrotalcites [(M)-IV-LDHs (M=Cu, Zn, Mg, Al)]. Based on density functional theory the geometries of CuZnMgAl quaternary hydrotalcites were optimized using the CASTEP program. The impacts of the Jahn-Teller effect and the location of chlorine over the layer distortion and stability were investigated by analyzing the geometric parameters, the electronic arrangement, charge populations, binding energies, and hydrogen-bonding. The optimization results showed that the Jahn-Teller effect does not only exist in Cu²⁺ when its d orbital is partially filled but it also exists in Zn²⁺ when its d orbital is full as well as in Mg²⁺ when its p orbital is partially filled. Systems where the chloride is located above the metal show greater metal distortion than systems with anions located above non-metals. Eight systems (Nos. 1-8) were chosen for our work and their absolute binding energy values were found to decrease gradually while the stability of the systems became worse. Finally, the systems became unstable and were found to be flattened octahedral forms. These results help us to better understand the Jahn-Teller effect in copper-containing IV-LDHs from theory.
- Copper-containing quaternary hydrotalcite,
- Density functional theory,
- Jahn-Teller effect
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沈阳化工大学材料科学与工程学院沈阳 110142