Battery Electrodes, Electrolytes, and Their Interfaces

In recent years, first-principles modeling techniques have made tremendous advances. This allows researchers to estimate the various properties of materials and provide invaluable insights into the physical processes from a microscopic perspective, which cannot directly be assessable by experiments. With the continuing increasing computation powers, first-principles methods are expected to play a more important role in materials design. This chapter aims to serve as a battery-related computation handbook for general readers who may be new to first-principles calculations. Specifically, this chapter will introduce the well-established ab initio modeling methods widely used in battery-related studies from both the thermodynamic and kinetics aspects. The thermodynamic approaches that will be discussed include the computations of equilibrium voltage and voltage profiles, electronic structure, and stability analyses. The kinetics approaches will cover common methods for ionic diffusion studies: transition state theory and nudged elastic band method and ab initio molecular dynamics. This is followed by the conclusion and outlook.