Li1.125TM0.208Ni0.208Mn0.584O2(TM=Co或Fe)层状正极材料氧化机理的第一性原理研究
First-principles Study on the Oxidation Mechanism of Li1.125TM0.208Ni0.208Mn0.584O2(TM=Co or Fe)Layered Cathode Materials
张煜 1郭鑫 1张旭 1刘继洪 1贾桂霄1
作者信息
- 1. 内蒙古科技大学 材料与冶金学院,内蒙古 包头
- 折叠
摘要
含Co富锂锰基正极材料是一种新型的高能量密度正极材料,它具有较高的容量和良好的循环性能.然而Co是一种稀有元素,价格昂贵,对环境不友好.Fe与Co原子半径和电子排布相似,价格便宜且资源丰富.因此,我们设计了Li1.125TM0.208Ni0.208Mn0.584O2(TM=Co或Fe)富锂层状正极材料体系,采用密度函数理论(DFT)计算方法研究了Fe对氧化过程的影响,探讨了充电过程中的氧化机理及结构稳定性.这个研究将为设计高能量密度富锂正极材料提供了新的视角和概念.
Abstract
Lithium-rich cathode materialwith Co is a new type of high-energy-density lithium-ion batteries,which has high capacity and good cycle performance.However,Co is a rare element,which is expensive and unfriendly to the environment.Fe is similar to Co in atomic radius and electron arrangement.Fe has low price and rich resources.Therefore,we designed Li1.125TM0.208Ni0.208Mn0.584O2(TM=Co or Fe)Li-rich layered cathode material.The effect of Fe on the oxidation process was studied by density function theory(DFT)calculations.The oxidation mechanism andstructural stability during charging were discussed.This study will provide a new perspective and concept for the design of high energy density Li-rich cathode materials.
关键词
锂离子电池/富锂锰基正极材料/Fe/第一性原理Key words
lithium-ion battery/lithium-rich cathode material/Fe/first-principles calculation引用本文复制引用
出版年
2024
NETL
NSTL
万方数据