Citation: LIU Jie-xiang, ZHANG Xiao-guang. Theoretical investigation on the structure of anions intercalated MgAl-layered double hydroxides and the interaction between anions and host layer[J]. Journal of Fuel Chemistry and Technology, ;2013, 41(6): 761-768. shu

Theoretical investigation on the structure of anions intercalated MgAl-layered double hydroxides and the interaction between anions and host layer

LIU Jie-xiang ^1,, ,
ZHANG Xiao-guang ²

1.
1. School of Chemical Engineering, Hebei University of Technology, Tianjin 300130, China;

Corresponding author: LIU Jie-xiang,
Received Date: 12 October 2012
Available Online: 24 December 2012
Fund Project: 河北省自然科学基金(B2011202118) (B2011202118)山东大学胶体与界面化学教育部重点实验室项目(201202)。 (201202)

The structure of anion-intercalated MgAl-layered double hydroxides (MgAl-LDHs) and the interaction between the anion and host layer were investigated by density functional theory (DFT); the anions considered were inorganic ones like F^-, Cl^-, NO₃^-, CO₃^2- and SO₄^2-, as well as organic ones like [p-(CH₃)₂N(C₆H₄)COO]^-, [(C₆H₅)COO]^-, [HO(C₆H₄)COO]^-, [C₁₂H₂₅SO₃]^-, [C₆H₁₃SO₃]^- and [C₃H₇SO₃]^-. The geometric structures and interactional energies between the anions and host layer were obtained. The results showed that there is a strong supra-molecular interaction between anions and host layer of MgAl-LDHs and the interactional energy values followed the orders of CO₃^2- > SO₄^2- > F^- > Cl^- > NO₃^-, [p-(CH₃)₂N(C₆H₄)COO]^- > [(C₆H₅)COO]^- > [HO(C₆H₄)COO]^-, and [C₁₂H₂₅SO₃]^- > [C₆H₁₃SO₃]^- > [C₃H₇SO₃]^-. In addition, the interaction mechanism between anions and host layer was considered by the natural bond orbital (NBO) analysis; the trend of stability energies calculated by the second order perturbation agrees well with that of the interactional energies.
- MgAl-layered double hydroxides,
- anion,
- interactional energy,
- density functional theory
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