LiNi0.85-xCoxMn0.15O2电化学性能的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法计算了空间群为R-3M,具有层状结构的LiNi0.85-xCoxMn0.15O2的带隙、分波态密度、嵌锂形成能和晶胞体积.计算结果表明LiNi0.65Co0.2Mn0.15O2具有较高的可逆容量，又具有较好的电池性能，为该系列金属氧化物中较为理想的锂离子电池正极材料，与文献的结果相比较，我们发现理论计算结果与实验结果有较好的一致性.本文采用CASTEP中原子混合实现镍钴含量的变化后，分析了LiNi0.85-xCoxMn0.15O2的物理性质及电化学性质.揭示了镍钴含量变化对材料作为锂离子电池正极材料的性能的影响,进而为寻找新的正极三元材料提供理论指导.

First-Principles Investigation on Electrochemical Performance of LiNi0.8-xCoxMn0.15O2

Based on density functional theory of first-principles, band gap, partial density of states, energy of Lithium ion insertion and cell volume of layered structure LiNi0.85-xCoxMn0.15O2 with space group R-3m were calculated. Calculation result showed that LiNi0.85-xCoxMn0.15O2, which owned high reversible capacity and good performance, is perfect for cathode materials of lithium-ion batteries among the metal oxide. Comparing with the reported performances, we noticed that the calculation results match well with the experimental ones.The nickel and cobalt content changed herein adopted Mixture Atom Editor of CASTEP program，and analyzed the physical and electrochemical property of LiNi0.85-xCoxMn0.15O2.This reveal the influence by nickel and cobalt content change to performance of the material for lithium ion battery,and then provode theoretical directions for searching new ternary cathode materials.