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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