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

Dataset

Description

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.
Date made available20 Feb 2018
PublisherZenodo

Research Output

Controlled hydroxy-Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries

Ma, J., Koketsu, T., Morgan, B., Legein, C., Body, M., Strasser, P. & Dambournet, D., 16 Sep 2018, In : Chemical Communications. 54, 72, p. 10080-10083 4 p.

Research output: Contribution to journalArticle

Open Access
File
  • 6 Citations (Scopus)
    26 Downloads (Pure)

    Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment

    Ma, J., Li, W., Morgan, B., Światowska, J., Baddour-Hadjean, R., Body, M., Legein, C., Borkiewicz, O., Leclerc, S., Groult, H., Lantelme, F., Laberty-Robert, C. & Dambournet, D., 8 May 2018, In : Chemistry of Materials. 30, 9, p. 3078–3089 12 p.

    Research output: Contribution to journalArticle

    Open Access
    File
  • 11 Citations (Scopus)
    60 Downloads (Pure)

    The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries

    Li, W., Fukunishi, M., Morgan, B. J., Borkiewicz, O. J., Pralong, V., Maignan, A., Groult, H., Komaba, S. & Dambournet, D., 1 May 2018, In : Inorganic Chemistry Frontiers. 5, 5, p. 1100-1106 7 p.

    Research output: Contribution to journalArticle

    Open Access
    File
  • 1 Citation (Scopus)
    50 Downloads (Pure)

    Projects

    Cite this

    Morgan, B. (Creator) (20 Feb 2018). DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2. Zenodo. 10.5281/zenodo.1181872