Recent progress in first-principles simulations of anode materials and interfaces for lithium ion batteries

Lithium ion batteries are currently a principal power source for small portable electronics. However, in order to extend their effective use as large-scale energy storage systems for electric vehicles and renewable energy, there is an imminent need to further increase the energy density, power density, and cycle life while retaining safety and cost at an affordable range. This fundamentally represents a knowledge and materials challenge that needs to develop a deeper understanding of electrode and electrolyte materials as well as their interfaces. Here, we briefly review recent progress in first-principles computational studies on the lithiation behavior of anode materials and the structural and chemical evolution of anode/electrolyte interfaces.