Autonomous discovery of materials for intercalation electrodes

Felix Tim Bolle, Nicolai Rask Mathiesen, Alexander Juul Nielsen, Tejs Vegge, Juan Maria García Lastra, Ivano Eligio Castelli*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review


The development of automated computational tools is required to accelerate the discovery of novel battery materials. In this work, we design and implement a workflow, in the framework of Density Functional Theory, which autonomously identifies materials to be used as intercalation electrodes in batteries, based on descriptors like adsorption energies and diffusion barriers. A substantial acceleration for the calculations of the kinetic properties is obtained due to a recent implementation of the Nudged Elastic Bands (NEB) method, which takes into consideration the symmetries of the system to reduce the number of images to calculate. We have applied this workflow to discover new cathode materials for Mg batteries, where two of these materials display a threefold increase in the potential of the Chevrel phase, the state‐of‐the‐art cathode in commercial prototype Mg batteries.
Original languageEnglish
JournalBatteries and Supercaps
Issue number6
Pages (from-to)488-498
Publication statusPublished - 2020


  • Density functional calculations
  • Accelerated materials discovery
  • Mg-ion cathodes
  • Mg-ion batteries

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