TY - JOUR
T1 - Autonomous discovery of materials for intercalation electrodes
AU - Bolle, Felix Tim
AU - Mathiesen, Nicolai Rask
AU - Juul Nielsen, Alexander
AU - Vegge, Tejs
AU - García Lastra, Juan Maria
AU - Castelli, Ivano Eligio
PY - 2020
Y1 - 2020
N2 - 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.
AB - 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.
KW - Density functional calculations
KW - Accelerated materials discovery
KW - Mg-ion cathodes
KW - Mg-ion batteries
UR - https://doi.org/10.11583/DTU.11627178.v2
U2 - 10.1002/batt.201900152
DO - 10.1002/batt.201900152
M3 - Journal article
SN - 2566-6223
VL - 3
SP - 488
EP - 498
JO - Batteries and Supercaps
JF - Batteries and Supercaps
IS - 6
ER -