类水滑石材料主客体插层结构的构筑及特性的理论研究

因主体层板和层间客体具有丰富的可调性,类水滑石材料(LDHs)在催化、吸附、生物医药及光、电、磁等方面展现出了广阔的应用前景.近年来理论研究已成为揭示LDHs微观结构和性质的重要手段,本文系统综述了LDHs材料主体结构、客体结构以及主客体相互作用3个方面的理论研究工作进展,及其在作为光驱动催化剂方面应用的理论研究.从主体元素构成、元素比例、电荷分布、拓扑结构转变、能带结构、态密度、层间阴离子组成、离子交换性能、主客体作用力、能量性质及光催化性能等方面,在原子、电子尺度上揭示了LDHs材料结构-性能之间的构效关系,为以其为材料平台构筑一系列基于超分子插层结构主客体间相互作用的新型功能材料、扩展材料的功能性提供了丰富的理论信息和有益指导.

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 construc- ting novel LDHs-based functional materials.