Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes"

This dataset contains the computational data and analysis for the paper "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes". It includes input and output files for the density functional theory (DFT) calculations, performed using VASP and CRYSTAL.

Keywords:
Computational chemistry, Lithium ion batteries
Subjects:

Cite this dataset as:
McColl, K., 2022. Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01189.

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Data

voltage_plot.tar.gz
application/gzip (124MB)
Creative Commons: Attribution 4.0

aimd_plus_relaxations.tar.gz
application/gzip (634MB)
Creative Commons: Attribution 4.0

structure_search.tar.gz
application/gzip (3GB)
Creative Commons: Attribution 4.0

ce_training_set_4.tar.gz
application/gzip (1GB)
Creative Commons: Attribution 4.0

ce_training_set_1.tar.gz
application/gzip (1GB)
Creative Commons: Attribution 4.0

ce_training_set_3.tar.gz
application/gzip (2GB)
Creative Commons: Attribution 4.0

ce_training_set_2.tar.gz
application/gzip (2GB)
Creative Commons: Attribution 4.0

Creators

Kit McColl
University of Bath

Contributors

Alexander Squires
Project Member
University of Bath

Samuel Coles
Project Member
University of Bath

Benjamin Morgan
Supervisor
University of Bath

Saiful Islam
Supervisor
University of Bath

University of Bath
Rights Holder

Documentation

Data collection method:

All calculations were performed using the VASP and CRYSTAL codes. Input files for each calculation are contained within the dataset. Further details may be found in the associated manuscript.

Methodology link:

McColl, K., House, R. A., Rees, G. J., Squires, A. G., Coles, S. W., Bruce, P. G., Morgan, B. J., and Islam, M. S., 2021. Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes. American Chemical Society (ACS). Available from: https://doi.org/10.26434/chemrxiv-2021-bblhc.

The VASP Manual, n.d. Available from: https://www.vasp.at/wiki/index.php/The_VASP_Manual.

Morgan, B. J., and McColl, K., 2020. lattice_mc: A Python Lattice-Gas Monte Carlo Module. Version 37ff69f. GitHub. Available from: https://github.com/kitmccoll/lattice_mc.

Funders

CatMat – Next Generation Li-ion Cathode Materials
FIRG016

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Publication details

Publication date: 7 September 2022
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01189

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1189

Related papers and books

McColl, K., House, R. A., Rees, G. J., Squires, A. G., Coles, S. W., Bruce, P. G., Morgan, B. J., and Islam, M. S., 2022. Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes. Nature Communications, 13(1). Available from: https://doi.org/10.1038/s41467-022-32983-w.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Kit McColl

Departments:

Faculty of Science
Chemistry