Autonomous Discovery of Materials for Intercalation Electrodes

Abstract

The cover picture illustrates an autonomous workflow, implemented in the framework of Density Functional Theory, designed to automatically calculate crucial properties for battery intercalation electrodes, including thermodynamic and mechanical stability, open circuit voltages (OCV), as well as kinetic barriers for the ionic transport. Applied here to identify cathode materials for Mg-ion batteries, this workflow enables an accelerated discovery of intercalation battery electrodes. Read the full text of the Article at