纳米修饰改善MgH2及其衍生物材料的储锂性能研究

氢化镁作为锂离子电池负极材料的理论比容量高达2038mAh/g，加上其在自然界丰富的储量，被认为是极具潜力的高能量密度电极材料。但是，如何实现氢化镁的高效循环储锂，是该体系作为电极材料研究亟待解决的关键问题。本课题针对氢化镁电极材料电化学循环稳定性差这一关键科学问题，提出通过功能化改性及纳米限域的协同作用来提高氢化镁及其衍生物电极材料的综合电化学性能。同时结合同步辐射测试技术及第一性原理计算，力图阐明：1) 功能纳米化改性对氢化镁电极材料电化学反应动力学的调控机制；2) 氢化镁电极材料充放电过程的中间态和终产物的形成过程与其电化学可逆性之间的构效关系。在此基础上，进一步通过优化实验条件，实现氢化镁及其衍生物电极材料更加高效的储锂性能，为该类氢化物体系作为锂离子电池负极材料的研究提供一定的理论依据，并为后续的应用研究奠定基础。

MgH2 has been regarded as a promising anode material for Li-ion batteries due to its high theoretic capacity of 2038 mAh/g and rich reserves in nature. The key issue in this system is how to realize a stable electrochemical reversibility. In this project, we propose a functionalized nanoconfinement strategy to improve the electrochemical performance of MgH2 and its derivatives. It is expected to realize a high-efficient electrochemical reversibility for this ststem. Combined with the theoretical calculations, the below questions will be clarified: 1) The effect of functionalized nanoconfinement on the electrochemical kinetics of MgH2 anode material; 2) The relationship between the formation process of the intermediate and final products of the MgH2 and its derivatives and their electrochemical reversibility. Further efforts on synthesizing the MgH2 and its derivatives with more favorable electrochemical performance will be conducted based on the above study. The outcomes of this project will provide some insights into the mechanism and application of the MgH2 and its derivatives as anode material for Li-ion batteries.