Computational Screening of Layered Materials for Multivalent Ion Batteries

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Multivalent ion batteries (e.g., Al3+, Ca2+, Mg2+) promise higher capacity and lower cost than Li-ion batteries.
• Current multivalent batteries face challenges like slow ion mobility, poor rate performance, and low cyclic stability.

Purpose of the Study:

• To screen and identify promising layered cathode materials for multivalent ion batteries.
• To overcome limitations in current multivalent battery technology through novel material discovery.

Main Methods:

• Utilized a combination of database screening (Materials Project) and density functional theory (DFT) computations.
• Evaluated layered compounds based on theoretical capacity, thermodynamic stability, voltage, conductivity, and ion migration barriers.

Main Results:

• Identified over 20 layered cathode materials suitable for multivalent batteries.
• Discovered several Mg-ion battery cathode materials with enhanced stability, voltage, and ion diffusion properties through Mg for Ca substitution.

Conclusions:

• The developed methodology and identified materials can accelerate the advancement of multivalent ion battery technology.
• Layered structures show potential for high-performance cathodes in next-generation batteries.