针对我国电动汽车锂离子电池大量报废，现行处理方法环境问题突出的现状，开展高能机械活化联合超临界流体固相萃取锂的绿色回收方法的基础研究。首先通过高能活化改变锂的形态，然后采用超临界流体固相萃取的方法使锂溶出分离回收。将通过热力学和密度泛函理论计算，解析高能活化和超临界萃取体系中锂的形态变化特征与络合机制，阐明不同金属与锂之间的交互作用机理，追踪污染物的变化和分布特征；利用界面扩散、离子交换、电子对重排、络合重组理论，解析活化与萃取过程中不同物相的变化特征；分析活化过程中自由基的生成及引发高能活化反应的机制，结合能量方程和扩散方程，通过浸出过程热力学和动力学方程模拟计算，阐明锂的高能活化机理；解析超临界流体中活性锂的物相转化过程，利用软硬酸碱理论和分子杂化轨道理论解析萃取系统中锂络合物的复合配位机理，阐明萃取机制，确立操作方法，为废旧动力电池中锂的绿色回收和产业化应用提供理论支持。

This project focuses on the current prominent problem of largely discarded lithium-ion batteries from electric vehicles, of which the existing disposal approaches cause serious environmental problem. The study prepares to develop a green system for lithium recovery, in which high-energy activation will be combined with supercritical solidoid extraction. Specifically, the form of lithium is firstly changed, then subject to supercritical extraction process for lithium dissolving and separation. The changing properties and complexation mechanisms of lithium in the high-energy activation and supercritical extraction system will be clearified through thermodynamic calculation and density functional theoretical calculation. The interaction mechanisms of lithium with other metals will be elucidated, and the change and distribution properties of pollutants will be traced. The transforming properties of different phases in the activation and extraction processes will be clarified using the theories of interfacial diffusion, ion exchange, duplet rearrangement, complexation restructuring. The mechanisms of free radical formation and high-energy reaction induction will be analyzed. High-energy activation mechanism of lithium will be clarified through thermodynamic and dynamic simulating calculation during leaching process combining with energy and diffusion equations. The interphase transformation of activating lithium in the supercritical fluid will be clarified. The complicated coordination mechanisms of lithium compounds in the extraction system will be analyzed using hard-soft acid base theory and hybrid orbital theory. The lithium extraction mechanisms will be clarified and the operation method will be established. Accordingly, the theoretical foundation for green recovery of lithium from spent lithium-ion batteries and further industrial application will be established.