Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2"


Morgan, B., Salanne, M., Dambournet, D., 2017. Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2". University of Bath. https://doi.org/10.15125/BATH-00397.


Dataset abstract

This dataset contains the computational data and analysis for the paper "Reversible Magnesium and Aluminium-Ions Insertion in Cation-Deficient Anatase TiO2" (https://doi.org/10.1038/nmat4976). The repository contains: 1. Input and output files for the DFT calculations, performed using VASP. This is detailed below in the Data section. 2. A `vasp_summary` script, that collects the relevant VASP data into a file `F-TiO2_intercalation_data.yaml`. 3. A Jupyter notebook, `F-TiO2 intercalation energies.ipynb`, containing the data analysis, and code for plotting intercalation energies. 2 and 3 both depend on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence.

Title: Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2"
Keywords: multivalent, batteries, density-functional-theory, intercalation
Subjects: Energy > Energy Storage
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.15125/BATH-00397
URI: https://researchdata.bath.ac.uk/id/eprint/397
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