Abstract
A novel olivine has been successfully synthetized and characterized. This novel compound is electrochemically active at an average voltage of 4.7 V versus a lithium electrode; this is about 0.1 V below the lithium deinsertion voltage of , the general electrochemical characteristic being similar in both materials. Calculations using the local density approximation with the Hubbard U parameter correction method allow a correct prediction of the insertion voltage confirming that the insertion voltage in is some milivolts lower than in . Calculated results evidence that replacing the group for the less covalent group increases the covalency of the Co-O bond and raises up the energy of the Co states. As a result, the energy of the couple gets closer to that of the redox couple and the lithium insertion takes place at a lower voltage. This subtle voltage shift is very beneficial for lithium batteries operating near the limit of the electrolyte decomposition.
Published Version
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