DFT Dataset: Mg Intercalation into (OH,F)-Substituted Anatase TiO2

DFT calculation inputs and output, and analysis code to support the computational results in "Controlled Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries" Ma et al. Chem. Comm. 2018.

Cite this dataset as:
Morgan, B., 2018. DFT Dataset: Mg Intercalation into (OH,F)-Substituted Anatase TiO2. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00545.


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Creative Commons: Attribution 4.0

This dataset contains DFT calculation inputs and outpus and analysis codes for calculation of Mg intercalation energies into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in Ma et al., Chem. Comm. 2018: "Controlled Hydroxy-Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries"



University of Bath
Rights Holder


Collection date(s):

From 1 July 2018 to 15 August 2018


Data collection method:

All DFT calculations were performed using VASP 5.4.4 (vasp.

Data processing and preparation activities:

The VASP output data have been parsed and collated using the `vasp_summary` script contained in the `vasppy` Python package. This dataset is then used to calculate a set of Mg intercalation energies within a Jupyter notebook. The data parsing and analysis steps are described as a Snakemake workflow.

Technical details and requirements:

The .zip archive can be extracted by most zip applications. To rerun the DFT calculations in this dataset the appropriate pseudopotentials are needed. These are not included in this dataset due to the VASP license conditions. Each calculation directory contains a corresponding `POTCAR.spec` file that specifies the pseudopotentials used. These calculations use pseudopotentials from the VASP 5.4 set. The data analysis workflow has the following Python package requirements: ``` numpy pandas vasppy >= jupyter version-information matplotlib snakemake pyyaml nbconvert >= 4.2.0 ``` From the top level directory, the analysis workflow can be run from a *nix command prompt with ``` pip install -r requirements snakemake clean snakemake ``` Full details are given in the top-level `README.md` file


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Markdown README file.


Engineering and Physical Sciences Research Council (EPSRC)

Faraday Institute Call - Multi-Scale Modelling

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

Publication details

Publication date: 17 August 2018
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00545

URL for this record: https://researchdata.bath.ac.uk/id/eprint/545

Related papers and books

Ma, J., Koketsu, T., Morgan, B. J., Legein, C., Body, M., Strasser, P., and Dambournet, D., 2018. Controlled hydroxy-fluorination reaction of anatase to promote Mg2+ mobility in rechargeable magnesium batteries. Chemical Communications, 54(72), 10080-10083. Available from: https://doi.org/10.1039/c8cc04136a.

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