Voltage Mining for (De)lithiation-Stabilized Cathodes and a Machine Learning Model for Li-Ion Cathode Voltage.

ABSTRACT: Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable in their discharged state. In this study, we combine calculated cathode voltage information from both categories of cathode materials, covering 5577 and 2423 total unique structure pairs, respectively. The resulting voltage distributions with respect to the redox pairs and anion types for both classes of compounds emphasize design principles for high-voltage cathodes, which favor later Period 4 transition metals in their higher oxidation states and more electronegative anions like fluorine or polyanion groups. Generally, cathodes that are found in their

SUBMITTER: Li HH 

PROVIDER: S-EPMC11660040 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature