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

research-data@bath.ac.uk

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
14 Citations (SciVal)

56 Downloads (Pure)

2 Finished

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

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