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–delithiation 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.