Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder
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- Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder
- Kim, Jae Chul; Seo, Dong-Hwa; Ceder, Gerbrand
- Issue Date
- ROYAL SOC CHEMISTRY
- ENERGY & ENVIRONMENTAL SCIENCE, v.8, no.6, pp.1790 - 1798
- Simple borates are attractive cathodes for lithium-ion batteries due to two main reasons: covalently bonded anions provide operating stability through suppressed oxygen loss, and the borate group (BO3) possesses the highest theoretical specific capacity for one-electron polyanion systems. In this work, we demonstrate an electrochemically superior lithium borate (LiMn0.5Fe0.4Mg0.1BO3) that delivers a near theoretical capacity (98%) of 201 mA h g(-1) at C/50, an improved rate capability of 120 mA h g(-1) at 1 C, and good capacity retention. Using ab initio modeling, the superior Li intercalation activity is explained by both stabilization of the delithiated state and increased topological cation disorder, which counter-intuitively facilitates Li transport. Our results indicate that through engineering of defect chemistry, the basic mechanism can be modified from one-dimensional to three-dimensional conduction, thereby improving kinetics. Combined with the inherent stability of the borate group, the enhanced electrochemical properties should reinvigorate search in borate chemistry for new safe and high-energy cathode materials.
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