We investigated the oxygen contributions on delithiation process of different types of layered 3d transition metal oxides, Li₂TiO₃, Li₂MnO₃, and LiCoO₂, using X-ray spectroscopies with the aid of density functional theory calculations. In delithiatied LiCoO₂, electrons are extracted from highly hybridized Co 3d and O 2p orbitals without O₂ loss. In Li₂TiO₃, the hybridized Ti 3d and O 2p orbitals at the valence band is mainly contributed by O 2p orbitals, and delithiated Li₂TiO₃ loses oxygen as the electrons are extracted. Li₂MnO₃ exhibits some hybridization. In delithiated Li₂MnO₃, a certain amount of oxygen is lost, but the large amount of oxidized O anions remains as peroxide and superoxide-like states, which would work as the redox active species. Therefore, the degree of hybridization between metal 3d and O 2p orbitals is a key factor to influence the stability of O anion redox during the oxidation process, which determines the electrode performance.

我们借助密度泛函理论计算的X射线光谱技术，研究了氧对不同类型的层状3d过渡金属氧化物Li ₂ TiO ₃，Li ₂ MnO ₃和LiCoO _2的脱锂过程的影响。在去锂化的LiCoO _2中，从高度杂化的Co 3d和O 2p轨道中提取电子，而不会损失O ₂。在Li ₂ TiO _3中，价带上的Ti 3d和O 2p杂化轨道主要由O 2p轨道贡献，去锂化的Li ₂ TiO ₃随着电子的提取而失去氧。锂₂锰₃表现出一些杂交。在去锂化的Li ₂ MnO _3中，损失了一定量的氧，但是大量的氧化的O阴离子以过氧化物和超氧化物状保留，将其用作氧化还原活性物质。因此，金属3d与O 2p轨道之间的杂化程度是影响氧化过程中O阴离子氧化还原稳定性的关键因素，它决定了电极的性能。