Li_(1.125)TM_(0.208)Ni_(0.208)Mn_(0.584)O_(2)(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 Li_(1.125)TM_(0.208)Ni_(0.208)Mn_(0.584)O_(2)(TM=Co or Fe) Layered Cathode Materials

作　　者：张煜 郭鑫 张旭 刘继洪 贾桂霄[1] Zhang Yu;Guo Xin;Zhang Xu;Liu Jihong;Jia Guixiao(School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Baotou,China)

机构地区：[1]内蒙古科技大学材料与冶金学院,内蒙古包头

出　　处：《科学技术创新》2024年第15期203-206,共4页Scientific and Technological Innovation

基　　金：内蒙古自治区自然科学基金项目(2021MS02003);国家自然科学基金项目(批准号:52262039);内蒙古理论研究基金项目的资助。

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Li_(1.125)TM_(0.208)Ni_(0.208)Mn_(0.584)O_(2)(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。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 Li_(1.125)TM_(0.208)Ni_(0.208)Mn_(0.584)O_(2)(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 

分 类 号：TM912.9[电气工程—电力电子与电力传动]