Issue 45, 2014

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
21 8 2014
Accepted
16 9 2014
First published
16 9 2014

J. Mater. Chem. A, 2014,2, 19180-19188

Author version available

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

F. Li, C. R. Cabrera and Z. Chen, J. Mater. Chem. A, 2014, 2, 19180 DOI: 10.1039/C4TA04340E

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