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Citation: NI Zhe-Ming, XU Qian, PAN Guo-Xiang, MAO Jiang-Hong. Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides[J]. Acta Physico-Chimica Sinica, ;2009, 25(04): 792-805. doi: 10.3866/PKU.WHXB20090420 shu

Theoretical Processing in Understanding the Structures and Properties of 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; Department of Chemistry, Huzhou Teachers College,Huzhou 313000, Zhejiang Province, P. R. China

Received Date: 9 November 2008
Available Online: 23 February 2009

We review the techniques, applications, characteristics, and insights gained from the use of theoretical calculations that were applied to the study of layer double hydroxides (LDHs) materials by using a series of typical case studies. The advantages and shortcomings of different theoretical calculation methods (quantum mechanics, molecular mechanics, geometric model, and electrostatic potential energy model) for the study of the properties of LDHs minerals are compared. Based on quantum mechanics calculations, we obtained information about template effects on the construction of layered double hydroxides, super molecular interactions in LDHs containing simple anions, electronic properties, and reaction pathways etc. Compared with quantum mechanics, molecular mechanics is quicker in obtaining information about the interlayer structure, arrangement, orientation, hydration, and the swelling trajectory as well as elastic constants etc of LDHs intercalated with various anions. The geometric model and electrostatic potential energy model offer a more intuitive and visual mathematical model of LDHs minerals. The calculations were done on the verge of full size LDHs, which may allow the prediction of the crystal structure. Along with the development of theoretical methods and computer techniques, computational simulation method has become an effective adjust to experimental techniques for obtaining the microscopic structures, electronic and dynamic properties of LDHs minerals.
- Layered double hydroxide,
- Structure-property relationship,
- Theoretical processing
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