兴奋剂
材料科学
电化学
锂(药物)
磷酸铁锂
过渡金属
电导率
阴极
化学物理
结构稳定性
从头算
相变
离子电导率
纳米技术
物理化学
化学
凝聚态物理
光电子学
电解质
物理
电极
内分泌学
工程类
催化作用
医学
有机化学
结构工程
生物化学
作者
Bo Zhang,Yufang He,Hongqiang Gao,Xiaodan Wang,Jinli Liu,Hong Xu,Li Wang,Xiangming He
出处
期刊:Energy materials
[OAE Publishing Inc.]
日期:2022-01-01
卷期号:2 (2): 200013-200013
被引量:11
标识
DOI:10.20517/energymater.2022.12
摘要
As a result of the extensive research and application of LiFePO4 (LFP) in the past > 20 years, there is now a relatively in-depth understanding of its structural stability, phase transition mechanism and electrochemical properties. However, the difficulties faced by further improving the performance of LFP due to its intrinsic low electronic and ionic conductivity have not yet been effectively solved. In order to unlock the effect of transition metal doping on the physicochemical properties of LFP, we establish doping models for all 3d, 4d and 5d transition metals in LFP and compare and analyze their structural properties, band gaps, formation energies, elastic properties, anisotropies and lithiation/delithiation voltages using ab-initio computational screening. According to our screening results, the V-, Mn-, Ni-, Rh- and Os-doped LFP structures have excellent electrochemical properties and can be used as high-performance cathode materials for Li-ion batteries.
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