如何提高金属有机骨架(MOF)的导电性和比容量是其应用于高效电化学储能系统亟需解决的关键科学问题。本项目以寻找兼具高导电性、高稳定性和高比容量的锂离子电池(LIBs)负极材料为目标，以具有本征储锂性能的活化MOF为主体，引入具有氧化还原活性和π电子共轭效应的客体，构筑具有多级孔结构的Guest@MOF新材料；结合结构测定、物性表征、电化学性能和储锂机制研究，探讨该类材料的组成、微结构、导电性、多孔性和稳定性等与其储锂性能之间的关系；通过调变和优化材料的结构和物性参数，获得高性能LIBs负极材料。Guest@MOF中主客体间强的相互作用可同时提高材料的导电性和稳定性，并可能产生客体诱导突变性质；相互贯通的多级孔结构为电子传输和离子扩散提供快速通道，富含N、O官能团的MOF为锂离子的吸附提供大量活性位点，有利于提高材料的比容量。本项目研究将为高性能LIBs负极材料的研发提供实验依据和理论指导。

How to improve the conductivity and specific capacity of metal-organic framework (MOF) is a key scientific problem for its application in efficient electrochemical energy storage systems. This project takes the fabrication of anode materials for lithium-ion batteries (LIBs) with high conductivity, stability and capacity as the research target. The guest with redox activity and π electron conjugated effect is introduced into the pores of activated host MOF with intrinsic lithium-storage abilities to construct Guest@MOF materials with hierarchical pores. The structural and physical characterizations, together with electrochemical properties and lithium-storage mechanism will be carried out to determine the relationships between various parameters (composition, microstructure, conductivity, porosity and stability) and lithium storage properties. The high-performance anode materials for LIBs will be obtained by adjusting and optimizing the structure and physical parameters of composites. The strong chemical bonding interaction and electronic coupling effect between the host framework and guest molecules in Guest@MOF can simultaneously improve the conductivity and stability of materials and produce guest-induced emergent properties. The interpenetrated and hierarchical pores provide fast channels for electron transportation and ion diffusion. The framework with rich nitrogen- and oxygen-functional groups affords numerous active sites for the adsorption of lithium ions, and facilitates the enhancement of specific capacities. The project might provide experimental evidence and theoretical guidance for the development of high-performance anode materials for LIBs.