Research output per year
Research output per year
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.
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 available | 20 Feb 2018 |
|---|---|
| Publisher | Zenodo |
Research output
- 3 Article
-
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 Sept 2018, In: Chemical Communications. 54, 72, p. 10080-10083 4 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile14 Citations (SciVal)56 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 journal › Article › peer-review
Open AccessFile37 Citations (SciVal)115 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 journal › Article › peer-review
Open AccessFile5 Citations (SciVal)312 Downloads (Pure)
Projects
- 1 Finished
-
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
1/10/14 → 30/09/19
Project: Research council