Evaluating Material Design Principles for Calcium-Ion Mobility in Intercalation Cathodes.

ABSTRACT: Multivalent-ion batteries offer an alternative to Li-based technologies, with the potential for greater sustainability, improved safety, and higher energy density, primarily due to their rechargeable system featuring a passivating metal anode. Although a system based on the Ca²⁺/Ca couple is particularly attractive given the low electrochemical plating potential of Ca²⁺, the remaining challenge for a viable rechargeable Ca battery is to identify Ca cathodes with fast ion transport. In this work, a high-throughput computational pipeline is adapted to (1) discover novel Ca cathodes in a largely unexplored space of "empty intercalation hosts" and (2) develop material design rules for Ca-ion mobility. One candidate from the screening, W₂O₃(PO_4</

SUBMITTER: Kim J 

PROVIDER: S-EPMC11736685 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature