Review of the first principles calculations and the design of cathode materials for Li-ion batteries

Abstract

Cathode materials are the most critical challenge for the large scale application of Li-ion batteries in electric vehicles and for the storages of electricity. The first principles calculations play an important role in development and optimization of novel cathode materials. In this paper, we overview the first principles calculations of energy, volume change, band-gap, phase diagram, and Li-ion transport mechanism of cathode materials with an emphasis on the design of such materials. We also overview the recent progress of data mining techniques and the high-throughput first principles calculations for the design and development of cathode materials. Finally, we preview the challenges and opportunities of this rapidly developing field.

Keywords

Materials design / First principles / Density functional theory (DFT) / Li-ion batteries / Diffusion coefficient