论文标题
LI2CUSB的第一原则计算：锂离子电池的新型材料
First-principle calculations on Li2CuSb: A novel material for lithium-ion batteries
论文作者
论文摘要
我们使用第一原理电子结构计算研究了LI2CUSB全力合金，并提出了该合金中的电化学锂化。带状结构计算表明，在这种合金中存在金属性质，与全赫勒合金家族的大多数成员所预测的一半金属性质相反。该合金被认为是基于锂离子的高容量可充电电池的有前途的阳极材料。我们发现LI2CUSB/CU细胞中锂离子的去除电压为2.48 V，这与类似型材料Cu3SB的实验获得的结果非常吻合。在LI2CUSB/CU细胞的电荷和放电周期中，形成了与LI2CUSB相似的结构的非化学计量化合物LI2-YCU1+XSB，表明该细胞的性能和稳定性更好。
We investigate the Li2CuSb full-Heusler alloy using the first-principles electronic structure calculations and propose the electrochemical lithiation in this alloy. Band structure calculations suggest the presence of metallic nature in this alloy contrary to half-metallic nature as predicted for most of the members of the full-Heusler alloy family. This alloy is found to be a promising anode material for high-capacity rechargeable batteries based on lithium-ion. We found a removal voltage of 2.48 V for lithium ions in the Li2CuSb/Cu cell, which is in good agreement with the experimentally obtained result for a similar kind of material Cu3Sb. During charge and discharge cycles of the Li2CuSb/Cu cell, the formation of a non-stoichiometric compound Li2-yCu1+xSb having a similar structure as Li2CuSb suggests a better performance as well as stabilitty of this cell.
