| Cite this article as: Lu Yuan,Wang Ji-Fen,Xie Hua-Qing. First-principles calculations: Properties of lithium manganate doped with transition metals Fe and Co [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 016006 (in Chinese) |
| First-principles calculations: Properties of lithium manganate doped with transition metals Fe and Co |
| Hits 507 Download times 137 Received:October 30, 2021 Revised:November 19, 2021 |
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| Key Words
LiMn2O4 spinel oxide First-principles calculation Jahn-Teller effect Fe/Co doping voltage |
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| Abstract
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| Based on first-principles calculations of density functional theory, the electronic structure and electrochemical properties of LiMn2O4 battery materials doped with Fe and Co ions were investigated. It is found that Fe\Co instead of Mn3+ is more stable in thermodynamics and improves electrochemical performance. When LiMn2O4 doped with Fe and Co, the lattice parameters will decrease about 0.3% and 0.5%, respectively. These two doping modes allow the adjacent Mn3+ to be oxidized to Mn4+, thus reducing the possibility of Jahn-Teller distortion. For Fe-doped spinel lithium manganate (Li8Mn15FeO32), Li ions in Mn environment can be extracted more easily, and the first discharge voltage increases from 3.7V to 4.623V. For Co doped spinel lithium manganate (Li8Mn15CoO32), the first discharge voltage is increased from 3.7V to 4.101V. This study provides theoretical data reference for the study of lithium battery capacity and solves the problem of low discharge voltage existing in LiMn2O4 battery materials. |
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