DFT Calculations for Metal Intercalation into Substituted Anatase TiO2

A computational dataset from the University of Bath contains inputs and outputs for Density Functional Theory calculations. Benjamin J. Morgan performed these calculations using the Vienna Ab-initio Simulation Package (VASP). The data covers the intercalation of five metals into fluorine- or hydroxyl-substituted anatase titanium dioxide.

Use Cases

• Predicting voltage profiles for battery electrodes based on calculated intercalation energies.
• Screening candidate dopants for improved ionic conductivity based on substitution effects.
• Training machine learning models for materials property prediction using DFT-derived features.
• Benchmarking DFT calculation methodologies for solid-state ion diffusion studies.

Strengths

• Data originates from a recognized academic institution, the University of Bath.
• Calculations were performed using a standard industry software package, VASP.

Limitations

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

Provenance

Source

University of Bath

Collection Method

Vienna Ab-initio Simulation Package (VASP) calculations