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

Abstract

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
ISSN2566-6223
DOIs
Publication statusAccepted/In press - 2020

Keywords

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

Cite this

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title = "Autonomous discovery of materials for intercalation electrodes",
abstract = "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.",
keywords = "Density functional calculations, Accelerated materials discovery, Mg-ion cathodes, Mg-ion batteries",
author = "Bolle, {Felix Tim} and Mathiesen, {Nicolai Rask} and {Juul Nielsen}, Alexander and Tejs Vegge and {Garc{\'i}a Lastra}, {Juan Maria} and Castelli, {Ivano Eligio}",
year = "2020",
doi = "10.1002/batt.201900152",
language = "English",
journal = "Batteries and Supercaps",
issn = "2566-6223",

}

Autonomous discovery of materials for intercalation electrodes. / Bolle, Felix Tim; Mathiesen, Nicolai Rask; Juul Nielsen, Alexander; Vegge, Tejs; García Lastra, Juan Maria; Castelli, Ivano Eligio.

In: Batteries and Supercaps, 2020.

Research output: Contribution to journalJournal articleResearchpeer-review

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

U2 - 10.1002/batt.201900152

DO - 10.1002/batt.201900152

M3 - Journal article

JO - Batteries and Supercaps

JF - Batteries and Supercaps

SN - 2566-6223

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