Citation: NI Zhe-Ming, LIU Jiao, XUE Ji-Long, LI Yuan, SHI Wei. Effect of Divalent Metal Ions on the Stability of Cu-Containing Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2012, 28(07): 1714-1720. doi: 10.3866/PKU.WHXB201204191 shu

Effect of Divalent Metal Ions on the Stability of Cu-Containing 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: 2 March 2012
Available Online: 19 April 2012

We proposed a periodic interaction model for the CuM₂Al-layered double hydroxides (CuM₂Al- LDHs), where M represents the different divalent metal ions (Mg²⁺, Ca²⁺, Zn²⁺, Cd²⁺, Ni²⁺, Co²⁺) that might partially replace the copper ion. Based on density functional theory, the geometry of CuM₂Al-LDHs was optimized using the CASTEP program. The stabilities of Cu-containing LDHs were investigated by analyzing the geometric parameters, electronic distribution, charge populations, hydrogen-bonding, and binding energies. The results showed that the electrostatic interactions between the host layer and the guest played a major role in the laminate thickness of the CuM₂Al-LDHs. M ions had only a minor effect on the central Al³⁺, whereas they had a major effect on the Cu²⁺. Furthermore, M ions with a uniform distribution of valence electrons had only a negligible impact. In addition, in the CuM₂Al-LDHs, where the valance electrons of the M ion were uniform, both the electrostatic interactions between the host layer and the guest and the level of hydrogen-bonding increased. In general, as the period number of the M ion increased, the distortion angle of the system also increased, and the absolute value of the binding energy and the chemical stability of the system decreased. The stability of the CuCo₂Al-LDHs was the lowest of all of those tested because of the nonuniform distribution of the Co²⁺ valence electrons. These results provide a comprehensive understanding of the rules required for the synthesis of Cu-containing LDHs.
- Cu-containing layered double hydroxides,
- Stability,
- Mulliken population,
- Density functional theory,
- Jahn-Teller effect
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