The oxidization of pure Li is rarely discussed, but substantially important in the design and optimization, especially the failure mechanism of Li metal anode for rechargeable batteries. In this context, the Li metal and inherent LiLi₂O interface after oxidization are examined using first principles calculations. The results demonstrated that in Li itself, the Li ion exhibits a fluid-like transport feature, especially in the vacancy-assisted migration. The fresh Li surface can be oxidized quickly in air with a thick cover (mainly Li oxides), and an inherent LiLi₂O interface is, therefore, introduced. With the lowest surface energy, the Li (111) plane is revealed with a strong capability of adsorbing O and N atoms to form the distorted XLi₆ (X = O, N, etc.) octahedra in the outmost surface layers. Although the Li ion migrates fast in Li itself, the LiLi₂O interface shows a sluggish Li diffusion kinetic in Li₂O side. This ultimately leads to the Li diffusion prefers to go along the interface boundary in Li side, which loosens the LiLi₂O interface structure to result in the exfoliation of surface metastable Li₂O spontaneously during electrochemical cycles in Li-metal batteries.

很少讨论纯Li的氧化，但在设计和优化中尤其重要，特别是可再充电电池用Li金属阳极的失效机理。在这种情况下，使用第一原理计算来检查氧化后的锂金属和固有的Li Li ₂ O界面。结果表明，在Li本身中，Li离子表现出流体状的传输特征，尤其是在空位辅助迁移中。新鲜的Li表面可以在空气中用厚的覆盖层（主要是Li氧化物）快速氧化，因此引入了固有的Li Li ₂ O界面。Li（111）面具有最低的表面能，具有强大的吸附O和N原子的能力，以形成变形的XLi ₆（X = O，N等）八面体在最外层。尽管Li离子在Li自身中快速迁移，但是Li Li ₂ O界面在Li ₂ O侧显示出缓慢的Li扩散动力学。这最终导致Li扩散倾向于沿着Li侧的界面边界行进，这使Li Li ₂ O界面结构松散，从而导致在Li-金属电池中电化学亚稳态的表面亚稳态Li ₂ O剥离。