Li+嵌Al反应的热力学分析及实验研究

利用第一原理赝势平面波方法计算了Al-Li合金中3种平衡相AlLi、Al2Li3和Al4Li9的形成焓,得出AlLi相的形成焓最低,表明当Li 嵌入Al电极时,优先形成AlLi相。为了验证上述结论,将Al薄片与金属锂对电极组成扣式电池,对Al电极进行电化学性能测试和结构表征。实验结果与理论计算的结果相吻合,表明可以采用第一原理赝势平面波方法预测铝作锂离子电池负极时的电化学反应性能。

Thermodynamic analysis and experimental research on Li + insertion reaction of Al

The formation enthalpies of the three equilibrium phases AlLi,Al_2Li_3 and Al_4Li_9 of Al-Li alloys were calculated using the first-principles pseudopotential plane wave method and the results showed that the formation enthalpy of AlLi phase was the minimum,indicating that the preferential resultant after Li~ inserting into Al electrode should be AlLi.In order to test the above results,aluminum thin sheet was assembled to a button cell with lithium metal as counter electrode,and the electrochemical pro-(perty) and structures of Al electrode were characterized.The experimental results were consistent with theoretical calculation.The results showed that the first-principles pseudopotential plane wave method could be used to predict the electrochemical reaction performance of Al as anode materials for Li-ion batteries.