Ca mobility in NASICON battery materials studied from first principle

Batteries using multivalent charge carriers present a promising alternative to traditional Li-ion technology, offering the potential for higher energy densities and often relying on more abundant elements. However, their ion mobility within the electrolyte and cathode is generally lower than that of monovalent carriers due to stronger electrostatic interactions, heightening the need for materials that can provide high ion mobility. NASICON materials are known for their high ion mobility with monovalent carriers and are widely used as solid electrolytes. In this computational study, we investigate calcium ion mobility in two NASICON materials, focusing on how the transition metal's atomic size influences the height of the migration barrier and the properties of the materials as a solid electrolyte or electrode material.