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A computational study of the high voltage LixCoyMn4-yO8 cathode material

Braithwaite, JS; Catlow, CRA; Harding, JH; Gale, JD; (2000) A computational study of the high voltage LixCoyMn4-yO8 cathode material. PHYS CHEM CHEM PHYS , 2 (17) 3841 - 3846.

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Abstract

We present a theoretical investigation of a family of promising cathode materials, the spinel phases LixCoyMn4-yO8 where 0 less than or equal to x less than or equal to 2 and 0 less than or equal to y less than or equal to 4. A combination of atomistic static lattice simulations and high quality electronic structure calculations has been used to investigate the effects of cation ordering, the structural changes during lithium insertion and the unusually high cell voltages that have been measured in these materials. An analysis of the calculated electronic structures indicates that the generation of discharge voltages over 5 V is linked to the reduction of cobalt atoms in the structure. The involvement of oxygen p states is also a possibility.

Type:Article
Title:A computational study of the high voltage LixCoyMn4-yO8 cathode material
Keywords:LITHIUM-ION BATTERIES, FIRST-PRINCIPLES CALCULATIONS, TOTAL-ENERGY CALCULATIONS, AB-INITIO, EXCHANGE, DENSITY, SOLIDS, INTERCALATION, MOLECULES, FORMALISM
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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