| 锂离子电池镍掺杂尖晶石LiMn2O4正极材料的电子结构 |
| Electronic Structure of Ni-doped Spinel LiMn2O4 Cathode Material for Lithium Ion Battery |
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| 摘要: 采用密度泛函平面波赝势方法对LiMn2O4和LiNi0.5Mn1.5O4的几何结构进行了优化，并计算了相应的电子结构。计算的结果表明：在Li+脱嵌前后，LiMn2O4和LiNi0.5Mn1.5O4均为导体，且锂元素主要以离子形式存在于两种材料中，O2p轨道与Mn(Ni)的3d轨道形成了较强的共价键。Li+嵌入导致Mn(Ni)3d轨道的态密度峰发生移动。Ni的掺杂导致Mn(Ni)和O2p轨道的成键作用得以加强，电子在Mn(Ni)3d轨道的填充发生变化，从而提高了电池的充放电电压。 |
| 关键词: 正极材料 尖晶石 LiMn2O4 LiNi0.5Mn1.5O4 电子结构 密度泛函理论 |
| 基金项目: |
| Abstract: The geometries of LiMn2O4 and LiNi0.5Mn1.5O4 are optimized by density functional theory (DFT) plane-wave pseudopotential method, and then the corresponding electronic structures are calculated. The results indicate that LiMn2O4 and LiNi0.5Mn1.5O4 are conductance material in the state of the intercalation and deintercalation of Li+, and lithium element exists in spinel materials in the form of ions; O2p and Mn(Ni)3d orbitals form strong covalent bonds. The intercalation of Li+ leads to the movement of the density of state (DOS) peak of Mn(Ni)3d orbitals. The bonding character between Mn(Ni) and O2p orbitals is enhanced due to the nickel doping, and the nickel doping results in the very different filling of electrons in Mn(Ni)3d orbitals, which improves the charge-discharge voltage of the battery. |
| Keywords: cathode material spinel LiMn2O4 LiNi0.5Mn1.5O4 electronic structure density functional theory |
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| 伊廷锋,朱彦荣,诸荣孙,胡信国.锂离子电池镍掺杂尖晶石LiMn2O4正极材料的电子结构[J].无机化学学报,2008,24(10):1576-1581. |
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