Search

Using first-principles calculations, we have systematically investigated the adsorption and diffusion behavior of Li in MoO 3 bulk, on MoO 3 (010) surface and in MoO 3 /graphene composite. Our results indicate that, in case of MoO 3 bulk, Li diffusion barriers in the interlayer and intralayer spaces are 0.55 eV and 0.58 eV respectively, which are too high to warrant fast Lithium-ion charge/discharge processes. While on MoO 3 (010) surface, Li exhibits a diffusion barrier as low as 0.07 eV which guarantees an extremely fast Li diffusion rate during charge/discharge cycling. However, in MoO 3 /graphene monolayer, Li diffusion barrier is at the same level as that on MoO 3 (010) surface, which also ensures a very rapid Li charge/discharge rate. The rapid Li charge/discharge rate in this system originates from the removal of the upper dangling O1 atoms which hinder the Li diffusion on the lower MoO 3 layer. Besides this, due to the interaction between Li and graphene, the Li average binding energy increases to 0.14 eV compared to its value on MoO 3 (010) surface which contributes to a higher voltage. Additionally, the increased ratio of surface area provides more space for Li storage and the capacity of MoO 3 /graphene composite increases up to 279.2 mAhg −1 . The last but not the least, due to the high conductivity of graphene, the conductivity of MoO 3 /graphene composite enhances greatly which is beneficial for electrode materials. In the light of present results, MoO 3 /graphene composite exhibits higher voltage, good conductivity, large Li capacity and very rapid Li charge/discharge rate, which prove it as a promising cathode material for high-performance lithium-ion batteries (LIBs). [ABSTRACT FROM AUTHOR]