First-Principles Study of MoO3/Graphene Composite as Cathode Material for High-Performance Lithium-Ion Batteries

Using first-principles calculations, we have systematically investigated the adsorption and diffusion behavior of Li in MoO3 bulk, on MoO3 (010) surface and in MoO3/graphene composite. Our results indicate that, in case of MoO3 bulk, Li diffusion barriers in the inter layer 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 MoO3 (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 MoO3/graphene mono layer, Li diffusion barrier is at the same level as that on MoO3 (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 01 atoms which hinder the Li diffusion on the lower MoO3 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 MoO3(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 MoO3/graphene composite increases up to 279.2 mA hg(-1) . The last but not the least, due to the high conductivity of graphene, the conductivity of MoO3/graphene composite enhances greatly which is beneficial for electrode materials. In the light of present results,MoO3/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). (C) 2017 Elsevier B.V. All rights reserved.