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科学通报  2011 

锂离子电池材料脱嵌锂电压的第一原理计算

, PP. 2146-2149

Keywords: 第一原理,锂离子电池活性材料,脱嵌锂电压

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Abstract:

基于密度泛函理论的第一原理方法,计算了7大类、18种锂离子电池活性材料(LiMO2,LiMn2O4,LiMPO4,Li2MSiO4,石墨C等系列)的脱嵌锂电压.计算结果表明,通过脱嵌锂前后的总能量变化可以计算出相关体系的脱嵌锂电压,这些理论计算值与实验值存在非常好的线性关系,但同时显示它们之间存在一个系统偏差,该值可以通过金属锂的表面束缚能加以解释.因此,这种理论计算方法是一种预测其他未知体系的脱嵌锂电压的简单有效方法.

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