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

Benjamin Morgan (Creator)

Dataset

Description

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.

Date made available	17 Aug 2018
Publisher	University of Bath
Date of data production	1 Jul 2018 - 15 Aug 2018

Contact

[email protected]

DOI
10.15125/BATH-00545

1 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 Access
File
17 Link opens in a new tab Citations (SciVal)

222 Downloads (Pure)

2 Finished

Faraday Institute Call - Multi-Scale Modelling
Islam, S. (PI) & Morgan, B. (CoI)
EPSRC
1/03/18 → 30/06/21
Project: Research council
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
Morgan, B. (PI)
The Royal Society
1/10/14 → 30/09/19
Project: Research council

DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2
Morgan, B. (Creator), University of Bath, 29 Mar 2018
DOI: 10.15125/BATH-00473
Dataset

Cite this

DataSetCite