The Li‐rich layer‐structured oxides are regarded one of the most promising candidates of cathode materials for high energy‐density Li‐ion batteries. However, the uninterrupted migration of the transition metal (TM) ions during cycling and the resultant continuous fading of their discharge potentials bring challenges to the battery design and impede their commercial applications. Various efforts have been taken to suppress the migration of the TM ions such as surface modification and elemental substitution, but no success has been achieved to date. Another strategy hereby is proposed to address these issues, in which the TM migration is promoted and the layered material is transformed to a rocksalt in the first few charge/discharge cycles by specially designing a novel Li‐rich layer‐structured Li_1.2Mo_0.6Fe_0.2O₂ on the basis of density functional theory calculations. With such, the continuous falling of the discharge potential is detoured due to enhanced completion of the cation mixing. In‐depth studies such as aberration‐corrected scanning transmission electron microscopy confirm the drastic structural change at the atomic scale, and in situ X‐ray absorption spectroscopy and Mössbauer spectroscopy clarify its charge compensation mechanism. This new strategy provides revelation for the development of the Li‐rich layered oxides with mitigated potential decay and a longer lifespan.

中文翻译：

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另一种策略是通过快速完成阳离子混合来绕开潜在的衰减

富锂层状氧化物被认为是高能量密度锂离子电池正极材料最有希望的候选材料之一。但是，过渡金属离子在循环过程中的不间断迁移以及由此产生的放电电位的连续褪色给电池设计带来了挑战，并阻碍了其商业应用。已经进行了各种努力来抑制TM离子的迁移，例如表面改性和元素取代，但是迄今为止还没有成功。为此，提出了另一种解决这些问题的策略，其中特别设计了新型的富锂层状Li _1.2 Mo，可促进TM迁移，并在最初的几个充放电循环中将层状材料转变为岩盐。根据密度泛函理论计算得出_0.6 Fe _0.2 O ₂。这样，由于增强了阳离子混合的完成，放电电位的连续下降被减弱了。像差校正扫描透射电子显微镜等深入研究证实了原子尺度上的剧烈结构变化，原位X射线吸收光谱和Mössbauer光谱阐明了其电荷补偿机制。这种新的策略为开发富锂的层状氧化物提供了启示，该层状氧化物具有减少的电位衰减和更长的使用寿命。