Autonomous Discovery of Materials for Intercalation Electrodes [post]

Felix Tim Bölle, Nicolai Rask Mathiesen, Alexander Juul Nielsen, Tejs Vegge, Juan Maria García Lastra, Ivano E. Castelli
2019 unpublished
The development of automated computational tools is required to accelerate the discovery of novel battery<br>materials. In this work, we design and implement a workflow, in the framework of Density Functional<br>Theory, which autonomously identifies materials to be used as intercalation electrodes in batteries, based<br>on descriptors like adsorption energies and diffusion barriers. A substantial acceleration for the calculations<br>of the kinetic properties is obtained due to a recent
more » ... ation of the Nudged Elastic Bands (NEB)<br>method, which takes into consideration the symmetries of the system to reduce the number of images to<br>calculate. We have applied this workflow to discover new cathode materials for Mg-ion batteries, where<br>two of these materials display a threefold increase in the potential of the Chevrel phase, the state-of-the-art<br>cathode in Mg-ion batteries.
doi:10.26434/chemrxiv.9971054.v1 fatcat:itk7em4kljecvp2nhgcvb5prqe