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首页> 外文期刊>ACS applied materials & interfaces >Theoretical Prediction of Surface Stability and Morphology of LiNiO2 Cathode for Li Ion Batteries
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Theoretical Prediction of Surface Stability and Morphology of LiNiO2 Cathode for Li Ion Batteries

机译：Li离子电池LINIO2阴极的表面稳定性与形态的理论预测

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Ni-rich layered oxides are considered to be a promising cathode material with high capacity, and their surface structure should be extensively explored to understand the complex associated phenomena. We investigated the surface stability and morphology of LiNiO2 as a representative of these materials by using density functional theory calculations. The results reveal that the Li-exposed surfaces have lower energies than the oxygen surfaces, irrespective of the facets, and the Ni-exposed ones are the least stable. The equilibrium morphology can vary from truncated trigonal bipyramid to truncated egg shape, according to the chemical potential, whose range is confined by the phase diagram. Moreover, the electrochemical window of stable facets is found to strongly depend on the surface elements rather than the facet directions. Contrary to the stable Li surfaces, oxygen exposure on the surface considerably lowers the Fermi level to the level of electrolyte, thereby accelerating oxidative decomposition of the electrolyte on the cathode surface.
机译：Ni的分层氧化物被认为是具有高容量的有前途的阴极材料，并且应广泛探索它们的表面结构以了解复杂的相关现象。我们通过使用密度泛函理论计算来研究LINIO2作为这些材料的代表的表面稳定性和形态。结果表明，锂暴露的表面具有比氧表面更低的能量，而不管刻面，都是最稳定的。根据化学电位，均衡形态可以从截短的三角形双吡喃，截短的卵形变化，其范围由相图限制。此外，发现稳定刻面的电化学窗是强烈地取决于表面元件而不是小平面方向。与稳定的Li表面相反，表面上的氧气暴露显着降低了FERMI水平到电解质的水平，从而加速了阴极表面上电解质的氧化分解。

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