DFT Evaluation of Phosphate-Based Anions for Calcium-Ion Battery Electrolytes

Density functional theory calculations evaluate hexacoordinated phosphate/phosphorate anions as prospective electrolyte components for calcium-ion batteries. The dataset includes surface electrostatic analysis, frontier molecular orbital descriptors, binding energies, and oxidation/reduction limits to estimate electrochemical stability windows. Author Venkateshwara Sai Siva Bharadwaj Vishnubhotla published this 55.8 KB dataset on figshare in April 2026.

Use Cases

• Screening potential electrolyte additives based on calculated electrochemical stability windows.
• Analyzing anion-Ca2+ association strength based on binding energy data.
• Comparing oxidative robustness of oxygen-rich chelating frameworks against fluorinated alternatives.
• Identifying viable solvent-anion combinations, such as TOP in ethylene carbonate, for experimental testing.

Strengths

• Dataset is based on density functional theory calculations, a standard computational chemistry method.
• Analysis includes multiple descriptors: surface electrostatic potential, HOMO/LUMO, binding energies, and oxidation/reduction limits.
• Specific anion candidates like TOP and TCP are identified with higher electrochemical stability windows.

Limitations

• Dataset size is 55.8 KB, indicating a very limited scope of computational results.
• Row count and column-level documentation are unknown, requiring manual inspection after download.
• Data may reflect the theoretical bias inherent to computational modeling on figshare.

Provenance

Source

figshare

Collection Method

Computational evaluation using density functional theory (DFT).

Freshness

Last updated 2026-04-22 12:40:08; freshness should be verified.