Theoretical design of MoO3-based high-rate lithium ion battery electrodes: the effect of dimensionality reduction

Abstract

By means of density functional theory computations, we systematically investigated the behavior of lithium (Li) adsorption and diffusion on MoO₃ with different dimensions: including three-dimensional (3D) bulk, two-dimensional (2D) double-layer, 2D monolayer and one-dimensional (1D) nanoribbons. The Li binding energies and diffusion barriers are comparable in MoO₃ bulk and double-layer. Reducing the dimension to the MoO₃ monolayer simultaneously lowers the Li diffusion barrier and the interaction between Li atoms and the MoO₃ monolayer. Cutting the MoO₃ monolayer into 1D nanoribbons can further facilitate the diffusion of Li atoms, and enhance the Li binding energies. Especially, Li diffusion on nanoribbons is rather facile along both the axial and the transverse directions. These computational results demonstrate that due to the dimensional reduction, MoO₃ monolayer nanosheets and nanoribbons have exceptional properties (good electronic conductivity, fast Li diffusion, high operating voltage and high energy density), and thus are promising as high-rate Li ion battery electrodes.