掺杂剂
材料科学
兴奋剂
密度泛函理论
过渡金属
氧化物
阴极
电子结构
扩散
电导率
化学工程
分析化学(期刊)
无机化学
纳米技术
物理化学
计算化学
冶金
光电子学
热力学
化学
有机化学
物理
工程类
催化作用
作者
Huihui Xu,Juxia Zhu,Xiaoxia Ke,Huihui He,Huaxin Zhang,Huili Li
标识
DOI:10.1002/pssb.202000412
摘要
Herein, the structure and electronic properties of Ti‐doped LiCoO 2 have been studied systematically using the first‐principles projector augmented wave (PAW) method based on density functional theory (DFT). The structure is distorted due to the presence of Co 2+ after Ti doping. When the concentration of dopant Ti is less than 5.6%, the volume change of unit cell is independent of the Ti‐doped concentration, but at higher dopant Ti concentration, the volume of unit cell increases with increase of dopant Ti concentration. Meanwhile, it is also found that the Li‐ion diffusion rate and electronic conductivity are improved, and the concentration of dopant Ti has little effect on the redox potential. These results can promote Ti‐doped layered Li transition metal oxide cathode materials’ studies and improve layered Li transition metal oxide cathode materials design for Li‐ion batteries (LIBs).
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