|
| 基于DFT的FeF3包覆LiNi0. 8Co0. 1Mn0. 1O2的电化学性能仿真分析 |
| Simulation Analysis of the Electrochemical Performance of LiNi0. 8Co0. 1Mn0. 1O2 Coated with FeF3 Based on DFT |
| |
| DOI：10.16018/j.cnki.cn32-1650/n.202404002 |
| 中文关键词: 第一性原理 正极材料 电化学性能 表面涂层 |
| 英文关键词: first-principles cathode materials electrochemical performance surface coating |
| 基金项目: |
|
| 摘要点击次数: 53 |
| 全文下载次数: 54 |
| 中文摘要: |
| 基于第一性原理探讨FeF3涂层对LiNi0. 8Co0. 1Mn0. 1O2(NCM811)正极材料的电子结构和电化学性能的调控作用，结果显示: 吸附FeF3后，NCM811的导电性和倍率性能显著提升，能带带隙从1. 38 eV降至0. 61 eV，Li+迁移能垒降低约28%；FeF3与NCM811的界面结合能为-235. 43 eV，较大的负结合能表明FeF3在NCM811表面具有较高的稳定性，有助于保持正极材料的结构完整性。 |
| 英文摘要: |
| The regulation effects of FeF3 coating on the electronic structure and electrochemical performance ofLiNi?. ?Co?. ?Mn?. ?O?(NCM811) cathode materials were investigated based on first-principles. The results reveal that the adsorption of FeF3 significantly enhances the electrical conductivity and rate performance of NCM811, with the bandgap decreasing from 1. 38 eV to 0. 61 eV and the Li? migration energy barrier reduced by approximately 28%. The interface binding energy between FeF3 and NCM811 is calculated to be -235. 43 eV, indicating a high stability of FeF3 on the NCM811 surface, which contributes to maintaining the structural integrity of the cathode material. |
|
查看全文
查看/发表评论 下载PDF阅读器 |
| 关闭 |