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首页> 外文期刊>International Journal of Electrochemical Science >Structural and Electronic Properties of Cation Doping on the Spinel LiMn2O4: a First-Principles Theory
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Structural and Electronic Properties of Cation Doping on the Spinel LiMn2O4: a First-Principles Theory

机译：尖晶石LiMn 2 O 4 上阳离子掺杂的结构和电子性质：第一性原理

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摘要

The structural and electronic properties of cation doping on the spinel LiMn2O4 were investigated bythe first-principles theory. The calculated results indicate that due to the formation energy ofLiAl0.5Mn1.5O4 is the smallest, the structure of LiAl0.5Mn1.5O4 may be the most stable material, so thecycle performance may be the best. Both Cr-O and Sr-O bonds are longer than Co-O and Al-O bonds,thereby the cycle performance of LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4 may be better. For LiCr0.5Mn1.5O4and LiSr0.5Mn1.5O4, the charge density among Sr, Cr, Mn and O atoms decreases, so the partial chargefrom Sr, Cr, Mn and O atoms is centralized near Li-site atoms, which is beneficial to the transition oflithium. Therefore the electronic conductivity of LiCr0.5Mn1.5O4 and LiSr0.5Mn1.5O4 is improved. ForLiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4, the charge overlap around Mn, Ni and O atoms significantlyincreased, the charge of Co, Al, Mn and O atoms formed Co-O, Al-O and Mn-O stable bonds,therefore LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4 structural stability is dramatically increased and maybehave better electronic properties and more capacity.
机译：用第一性原理研究了尖晶石LiMn2O4上阳离子掺杂的结构和电子性质。计算结果表明，由于LiAl0.5Mn1.5O4的形成能最小，LiAl0.5Mn1.5O4的结构可能是最稳定的材料，因此循环性能可能最好。 Cr-O和Sr-O键均比Co-O和Al-O键长，因此LiAl0.5Mn1.5O4和LiCo0.5Mn1.5O4的循环性能可能更好。对于LiCr0.5Mn1.5O4和LiSr0.5Mn1.5O4，Sr，Cr，Mn和O原子之间的电荷密度降低，因此Sr，Cr，Mn和O原子的部分电荷集中在Li原子附近。锂的过渡。因此，提高了LiCr0.5Mn1.5O4和LiSr0.5Mn1.5O4的电子电导率。对于LiAl0.5Mn1.5O4和LiCo0.5Mn1.5O4，Mn，Ni和O原子周围的电荷重叠显着增加，Co，Al，Mn和O原子的电荷形成Co-O，Al-O和Mn-O稳定键，因此，LiAl0.5Mn1.5O4和LiCo0.5Mn1.5O4的结构稳定性大大提高，并且可能具有更好的电子性能和更大的容量。

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