Defect engineering of air-stable Li₅FeO₄ towards an ultra-high capacity cathode prelithiation additive.

ABSTRACT: Antifluorite-type Li₅FeO₄ (LFO) belongs to a class of promising prelithiation materials for next-generation high-energy lithium-ion batteries. Unfortunately, the incomplete de-lithiation performance and inferior air stability hinder its application. In this work, ultra-high capacity is achieved by selective doping of Zr into the Fe sites (LFO-Zr) of LFO to form a large number of defects. The underlying defect formation mechanism is comprehensively investigated using density functional theory, revealing that such selective site doping not only enlarges the unit cell volume but also induces Li vacancies into the structure, both of which facilitate lithium-ion migration at a high-rate and promote the redox of oxygen anions. As a result, under 0.05 and 1C rates, the capac

SUBMITTER: Zhu B 

PROVIDER: S-EPMC11323336 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature