Computational Studies of Ca-Ion Materials for Next Generation Multivalent Energy Storage

Development of multivalent energy storage with Ca2+ working ions shows theoretical promise of high energy density, however it faces numerous challenges. Finding high-voltage Ca cathode materials is a critical step to unleashing the full potential of high-energy-density Ca-ion batteries. First-principles calculations are used to evaluate different battery-related properties of cathode materials including thermodynamic stability, average voltage, energy density, synthesizability, ionic mobility, and electronic structure. To highlight recent advances in calcium-ion chemistry, the calculated properties are related to observed performance. Despite a significant advance in Ca-ion cathode development, the findings highlight the need for futher developments.