  Silicon is viewed as an excellent electrode material for lithium batteries
due to its high lithium storage capacity. Various Si nano-structures, such as
Si nanowires, have performed well as lithium battery anodes and have opened up
exciting opportunities for the use of Si in energy storage devices. The
mechanism of lithium insertion and the interaction between Li and the Si
electrode must be understood at the atomic level; this understanding can be
achieved by first-principles simulation. Here, first-principles computations of
lithiation in silicon electrodes are reviewed. The review focuses on three
aspects: the various properties of bulk Li-Si compounds with different Li
concentrations, the electronic structure of Si nanowires and Li insertion
behavior in Si nanowires, and the dynamic lithiation process at the Li/Si
interface. Potential study directions in this research field and difficulties
that the field still faces are discussed at the end.
