Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries"

The dataset contains inputs and outputs for a series of VASP calculations on Mg/Li-intercalated F-doped anatase TiO2, and scripts for processing this DFT data to produce the related manuscript figures.

Keywords:

DFT density functional theory defects lithium-magnesium dual ion

Cite this dataset as:
Morgan, B., 2019. Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00689.

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Data

F_TiO2_mixed_cations.zip
application/zip (470MB)
Creative Commons: Attribution 4.0

This dataset contains DFT data and analysis scripts used to generate results supporting the associated paper

Creators

Benjamin Morgan
University of Bath

0000-0002-3056-8233

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

The computational methods and codes used to generate this dataset are described in the associated manuscript: "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries"

Methodology link:

Koketsu, T., Ma, J., Morgan, B., Body, M., Legein, C., Goddard, P., Borkiewicz, O., Strasser, P., and Dambournet, D., 2020. Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries. Energy Storage Materials, 25, 154-163. Available from: https://researchportal.bath.ac.uk/en/publications/exploiting-cationic-vacancies-for-increased-energy-densities-in-d.

Documentation Files

README.md
text/plain (9kB)
Creative Commons: Attribution 4.0

Overview of this dataset

Funders

Faraday Institution
https://doi.org/10.13039/100017146

Faraday Institute Call - Multi-Scale Modelling
FIRG003

Royal Society
https://doi.org/10.13039/501100000288

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

Publication details

Publication date: 24 October 2019
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00689

URL for this record: https://researchdata.bath.ac.uk/id/eprint/689

Related papers and books

Koketsu, T., Ma, J., Morgan, B. J., Body, M., Legein, C., Goddard, P., Borkiewicz, O. J., Strasser, P., and Dambournet, D., 2020. Exploiting cationic vacancies for increased energy densities in dual-ion batteries. Energy Storage Materials, 25, 154-163. Available from: https://doi.org/10.1016/j.ensm.2019.10.019.

Contact information

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

Contact person: Benjamin Morgan

Departments:

Faculty of Science
Chemistry