DFT Calculations for Aluminium-Ion Insertion in Hydroxyfluorinated Anatase

DFT calculation inputs and outputs for modelling aluminium intercalation into (OH,F)-substituted anatase TiO2, supporting battery materials research. The dataset was created by Benjamin J. Morgan of the University of Bath and accompanies a paper by Legein et al. The temporal coverage and dataset size are unspecified.

Use Cases

• Training machine learning potentials for battery materials based on DFT calculation outputs.
• Benchmarking computational methods for aluminium-ion battery electrode performance.
• Analyzing structural and electronic property changes during ion insertion based on the described DFT data.

Strengths

• Dataset is directly linked to a specific, peer-reviewed scientific publication.
• Data originates from a university research group, suggesting academic rigor.

Limitations

• Row count and dataset size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Bath

Collection Method

Density Functional Theory (DFT) calculations.