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Computational Supporting Dataset: Atomic Insights into Aluminium-Ion Insertion in Defective Hydroxyfluorinated Anatase for Batteries

Dataset

Description

This dataset contains DFT calculation inputs and outputs and analysis codes for calculations of Al intercalation into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in the paper by Legein et al., "Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries".
Date made available10 Jul 2020
PublisherUniversity of Bath

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  • Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries

    Legein, C., Morgan, B., Fayon, F., Koketsu, T., Ma, J., Body, M., Sarou-Kanian, V., Wei, X., Heggen, M., Borkiewicz, O., Strasser, P. & Dambournet, D., 12 Oct 2020, In: Angewandte Chemie. 59, 43, p. 19247-19253 7 p.

    Research output: Contribution to journal › Article › peer-review

    Open Access
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    33   Link opens in a new tab Citations (SciVal)
    269 Downloads (Pure)

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