DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

This repository contains data analysis for a series of DFT calculations of metal intercalation into (F/OH)-substituted anatase TiO2.

The repository consists of

- A series of .yaml files, containing data extracted from VASP calculations.
- Jupyter notebooks containing code for data analysis and figure plotting:
- Comparison of the relative energies for groups of F_O or OH_O defects as a function of their positions relative to the V_Ti defect.
- Calculation of intercalation energies for X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2.

Cite this dataset as:
Morgan, B., 2018. DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2. Zenodo. Available from: https://doi.org/10.5281/zenodo.1181872.


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University of Bath
Rights Holder


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

Publication details

Publication date: 20 February 2018
by: Zenodo

Version: 1

DOI: https://doi.org/10.5281/zenodo.1181872

URL for this record: https://researchdata.bath.ac.uk/id/eprint/478

Related papers and books

Li, W., Fukunishi, M., Morgan, B. J., Borkiewicz, O. J., Pralong, V., Maignan, A., Groult, H., Komaba, S., and Dambournet, D., 2018. The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries. Inorganic Chemistry Frontiers, 5(5), 1100-1106. Available from: https://doi.org/10.1039/c8qi00185e.

Ma, J., Li, W., Morgan, B. J., ƚwiatowska, J., Baddour-Hadjean, R., Body, M., Legein, C., Borkiewicz, O. J., Leclerc, S., Groult, H., Lantelme, F., Laberty-Robert, C., and Dambournet, D., 2018. Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment. Chemistry of Materials, 30(9), 3078-3089. Available from: https://doi.org/10.1021/acs.chemmater.8b00925.

Related datasets and code

Morgan, B., 2018. DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2. Version 1. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00473.

Contact information

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

Contact person: Benjamin Morgan


Faculty of Science