中文摘要：

第一个原则方法，基于密度功能的理论，被用来越过 7 个范畴和 18 系列为 Li 离子电池材料调查 lithiation/delithiation 的平均电压包括 LiMO2， LiMn2O4， LiMPO4， Li2 MSiO4 和石墨。在相关电极材料的 lithiation/delithiation 的平均电压被比较全部精力的差别获得，在电气化学的反应前后。计算价值在对试验性的数据的好同意。之间的系统的差别模仿，试验性的值能在锂电极的表面上以有约束力的精力被解释。这类计算方法能为预言新 lithiation/delithiation 材料的潜在的表演作为一个容易、有效的工具被使用。

英文摘要：

A first principle method, based on the density functional theory, was used to investigate the average voltage of lithiation/delithiation for Li-ion battery materials across 7 categories and 18 series, including LiMO2, LiMn204, LiMPO4, Li2MSiO4 and graphite. The average voltage of lithiation/delithiation in the relevant electrode materials was obtained by comparing the total-energy difference, before and after an electrochemical reaction. The calculated values were in good agreement with experimental data. The systematic difference between the simulated and experimental values could be explained in terms of the binding energy on the surface of the lithium electrode. This type of calculation method could be applied as an easy and effective tool for predicting the potential performance of new lithiation/delithiation materials.