高容量、高倍率和长寿命二次电池电极材料的设计及制备是当前电化学能量储存和转化领域的研究难点与热点。本项目提出构建一种新型的过渡金属化合物量子点-碳基纳米复合材料，深入探究复合材料的组成和结构特征，特别是过渡金属化合物量子点的本性、尺寸、分布及其与碳材料之间形成的异质结对复合材料结构和性能的影响规律。在此基础上，深入研究这种新型纳米复合材料作为二次电池电极，如锂（钠、钾）离子电池负极及双离子电池正、负极的电化学性能，探明过渡金属化合物量子点-碳异质结构对Li+、Na+、K+、PF6-、BF4-等离子嵌入/脱出的影响机制，为研究开发具有高容量、高倍率和长寿命的二次电池新材料提供理论依据与技术支撑。项目主要研究内容包括：基于第一性原理理论计算的过渡金属化合物量子点-碳基纳米复合材料的设计；复合材料制备方法的探索与优化；复合材料结构、组成与电化学性能的相关性研究。

Design and preparation of secondary batteries’electrode materials with high capacity, high rate and long life are the research difficulty and hotspot in the field of electrochemical energy storage and conversion. A novel transition metal compound quantum dot-carbon based nanocomposite is constructed in this project. Composition and structural characteristics of the composite are studied in depth. Especially, effects of nature, size and distribution of transition metal compound quantum dot and transition metal compound quantum dot-carbon heterojunction on structure and performance of the composite are investigated. Furthermore, electrochemical performances of the novel nanocomposite as electrode in secondary battery such as anode in Li-ion (Na-ion, K-ion) battery and anode/cathode in dual ion battery, are studied deeply. Influencing mechanisms of transition metal compound quantum dot-carbon heterojunction on inserting/extracting of Li+、Na+、K+、PF6-、BF4- etc. are ascertained. The achievement obtained will provide theoretical and technical supports for the investigation and development of secondary batteries’new materials with high capacity, high rate and long life. The main research contents of the project include the design of transition metal compound quantum dot-carbon based nanocomposite based on first-principle theoretical calculation, the exploration and optimization of preparation method of composite, the study on correlation between structure, composition and electrochemical performance of composite.