Structural and electronic properties of the Li-ion battery cathode material LixCoSiO4

The first-principles density functional theory has been employed to study the structural and electronic properties of LixCoSiO4. The lattice stability of LixCoSiO4 during the lithiation-delitbiation process is discussed. The changes in the electronic structures of LixCoSiO4 during the deintercalation of Li ions are also probed. It is found that Li2CoSiO4 reacts reversibly with 1 Li+ at an average voltage of 4.1 V versus a lithium anode. The computational results indicate that Li2CoSiO4 material is a potential candidate for high-capacity cathode for advanced lithium ion batteries. (C) 2007 Published by Elsevier B.V.