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Autonomous Discovery of Materials for Intercalation Electrodes

preprint
submitted on 11.10.2019 and posted on 16.10.2019 by Felix Tim Bölle, Nicolai Rask Mathiesen, Alexander Juul Nielsen, Tejs Vegge, Juan Maria García Lastra, Ivano E. Castelli
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-ion batteries, where
two of these materials display a threefold increase in the potential of the Chevrel phase, the state-of-the-art
cathode in Mg-ion batteries.

History

Email Address of Submitting Author

ivca@dtu.dk

Institution

Technical University of Denmark

Country

Denmark

ORCID For Submitting Author

0000-0001-5880-5045

Declaration of Conflict of Interest

No conflict of interest

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