Theoretical Study On The Construction And Characteristics Of The Host-Guest Intercalated Structure Of Layered Double Hydroxides

Due to the large variety of the layer cations and interlayer anions , layered double hydroxides (LDHs) have shown the applications in the fields of catalyst, adsorption, biomedicine and optics, electricity and magnetism. Theoretical methods have become the powerful tools to uncover the microstructure and properties of LDHs. Herein, we systematically summarize the recent research progress in the field of theoretical studies on the host structure, guest structure and host-guest interaction of LDHs, and its application as an optical-driven catalyst, including the type of the layer cations, the composition of the cations, charge distribution, topotactic transformation mechanism, band structure, density of states, orientation of interlayer anions, ion-exchange properties, host-guest interaction, energy properties, and photocatalytic properties, etc. The relationship between the structure and the properties of LDHs materials has been systematically studied on the level of molecule and electron. This work provides abundant theoretical information and guidance for constructing novel LDHs-based functional materials.