Halogen-doping in LiCoO2 cathode materials for Li-ion batteries: insights from ab initio calculations

Li Guobao; Zhou Si; Wang Peng; Zhao Jijun

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Halogen-doping in LiCoO2 cathode materials for Li-ion batteries: insights from ab initio calculations

机译：LiCoO2在Li-离子电池的阴极材料中的卤素掺杂：AB Initio Callio计算的见解

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Lithium cobalt oxide is one of the most commonly used cathode materials for Li ion batteries. However, the electrochemical cycling performance is limited by the structural instability of LiCoO2 during the charging/discharging processes. Using density functional theory calculations, we investigate the effects of halogen doping on the structural stability, electronic state, electrode potential, and Li diffusion behavior of LiCoO2 systems. Fluorine, chlorine, and bromine substitutions of oxygen species suppress the lattice changes upon Li deintercalation, enhance the structural stability, electronic conductivity and Li mobility, as well as retain the electrode potential of the undoped system. Thus, halogen doping opens an effective route to improve the structural and electrochemical properties of LiCoO2 cathodes for Li ion batteries with better rate capacities and longer lifetimes.

机译：钴氧化锂是Li离子电池最常用的阴极材料之一。然而，电化学循环性能受到充电/放电过程中LiCoO2的结构不稳定性的限制。利用密度函数理论计算，我们研究了卤素掺杂对LiCoO2系统的结构稳定性，电子状态，电极电位和LI扩散行为的影响。氧气物种的氟，氯和溴取代抑制了Li脱嵌，提高了结构稳定性，电子电导率和锂迁移率的晶格变化，以及保留未掺杂系统的电极电位。因此，卤素掺杂打开有效的途径以改善LiOn2阴极的LiCoO2阴极的结构和电化学特性，具有更好的速率容量和更长的寿命。

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来源
《RSC Advances》 |2015年第130期|共7页
作者
Li Guobao; Zhou Si; Wang Peng; Zhao Jijun;
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Dalian Univ Technol Minist Educ Key Lab Mat Modificat Laser Ion &

Electron Beams Dalian 116024 Peoples R China;

Dalian Univ Technol Minist Educ Key Lab Mat Modificat Laser Ion &

Electron Beams Dalian 116024 Peoples R China;

Dalian Univ Technol Minist Educ Key Lab Mat Modificat Laser Ion &

Electron Beams Dalian 116024 Peoples R China;

Dalian Univ Technol Minist Educ Key Lab Mat Modificat Laser Ion &

Electron Beams Dalian 116024 Peoples R China;

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正文语种 eng
中图分类化学;
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专利

1. Halogen-doping in LiCoO2 cathode materials for Li-ion batteries: insights from ab initio calculations [J] . Li Guobao, Zhou Si, Wang Peng, RSC Advances . 2015,第130期

机译：LiCoO2在Li-离子电池的阴极材料中的卤素掺杂：AB Initio Callio计算的见解
2. Addition of yttrium oxide as an effective way to enhance the cycling stability of LiCoO2 cathode material for Li-ion batteries [J] . Ronduda Hubert, Zybert Magdalena, Szczesna Anna, Solid state ionics . 2020,第1期

机译：添加氧化钇作为增强Li离子电池LiCoO2阴极材料的循环稳定性的有效方法
3. Structural and electrochemical characterizations of surface-modified LiCoO2 cathode materials for Li-ion batteries [J] . Wang ZX., Liu LJ., Chen LQ., Solid state ionics . 2002,第3a4期

机译：用于锂离子电池的表面改性LiCoO2正极材料的结构和电化学特性
4. Ab-initio Calculation of New Poly-oxyanion Cathode Materials of Li-ion Battery [C] . Sangkoan Yi, Kyeongjae Cho, Meanghyo Cho International Conference on Advanced Batteries, Accumulators and Fuel Cells . 2018

机译：锂离子电池新多氧基阴极材料的AB-Initio计算
5. Investigating the Thermal Stability and Cation Ordering in Layered Cathode LixMO2(x ≤ 1; M = Co, Mn, Ni) Materials for Li-ion Rechargeable Batteries and Studying theFerroelectric Properties of LiNbO3 Nanoparticles [D] . Mohanty, Debasish. 2011

机译：研究层状正极LixMO2（x≤1; M = Co，Mn，Ni）的锂离子可充电电池的热稳定性和阳离子有序性，并研究LiNbO3纳米粒子的铁电性能
6. Ab Initio Study of AMBO3 (A = Li Na andM = Mn Fe Co Ni) as Cathode Materials for Li-Ion and Na-Ion Batteries [O] . Mohammad Mahdi Kalantarian, Mahziar Hafizi-Barjini, Massoud Momeni 2020

机译：AMBO3的从头算研究（A = LiNa和M = MnFeCoNi）作为锂离子和钠离子电池的正极材料
7. Ab initio calculations on the cathode material FeF3 of Li-ion battery [O] . 李瑞法 2011

机译：锂离子电池正极材料FeF3的从头算

Halogen-doping in LiCoO2 cathode materials for Li-ion batteries: insights from ab initio calculations

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