.png){kind=icon}
返回
First-principles study on LiMn0.5Fe0.5PO4 doping to decrease the Jahn-Teller effect
.png){kind=icon}
PRE
AI
DOI：10.1007/s10008-023-05705-5.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Transition metal Mn ions are highly promising cathode dopant materials. Due to the introduction of Mn ions, as lithium ions are deintercalated, Mn2+ will be transformed into Mn3+. This situation will lead to a severe Jahn-Teller effect, causing significant local lattice distortion and greatly reducing electrochemical stability. This article utilizes first-principles calculations to investigate the doping of Mg, Co, and V to weaken Jahn-Teller effect in LiMn0.5Fe0.5PO4 cathode. The oxidation-reduction processes of three doped models were analyzed, and the electronic structure and charge transfer amount between the Mn ion and the O ion were calculated for each. It was found that, when Mg ions are doped into the crystal, Mn ions will stabilize as Mn2+, thereby weakening the Jahn-Teller effect. However, the addition of V and Co will not alter the Jahn-Teller effect. The differential charge density and partial density of states (PDOS) were also calculated. It was found that only the doping of Mg ions can enable the material to achieve the lowest energy and the smallest volume change rate, which attribute to weaken the Jahn-Teller effect. Only doping with V and Co ions can achieve the highest lithium removal voltage, increasing the average lithium removal voltage from 4.22 to 4.42 V. Mechanical performance calculations show that the structures with two types of doped Mg ion are prone to shear deformation and cannot improve the ductility of the material. Additionally, it was found that the migration barrier of the three doped models was reduced to varying degrees, which is beneficial for the transition of lithium ions. Moreover, the diffusion coefficient of lithium ions also increased by 1-4 orders of magnitude.
Keyword:
LiMn0.5Fe0.5PO4
First-principles
Lithium removal voltage
Transition state
期刊
IF:
2.6
论文数:
2.2K
被引数:
1.0W
机构
引用论文
Multiscale factors in designing alkali-ion (Li, Na, and K) transition metal inorganic compounds for next-generation rechargeable batteries设计用于下一代可充电电池的碱金属离子 (Li，Na和K) 过渡金属无机化合物的多尺度因素
OAAI
OAAI分享收藏Reviving the lithium-manganese-based layered oxide cathodes for lithium-ion batteries锂离子电池锂锰基层状氧化物正极的再生.png)
MATTER
MATTERIF17.5
PREAI
分享收藏LITHIUM MANGANESE OXIDES FROM LI2MN03 FOR RECHARGEABLE LITHIUM BATTERY APPLICATIONS来自LI2MN03的锂锰氧化物用于可充电锂电池应用
PREAI
分享收藏分享收藏Atomically Intimate Contact between Solid Electrolytes and Electrodes for Li Batteries锂电池固体电解质与电极之间的原子紧密接触MATTEROAAI
MATTERIF17.5
OAAI分享收藏
查看更多内容