First-Principles Study of Ionic Liquid Adsorption on MXene Interfaces

First-principles calculations systematically investigate the adsorption of imidazolium-based ionic liquids on Ti2CT2 MXene surfaces and within MXene bilayers. The study, authored by Kun Jiang and uploaded to figshare, focuses on the effects of surface terminations, anion species, and cation alkyl-chain length. Results show O-terminated Ti2CO2 exhibits stronger adsorption than F-terminated Ti2CF2, and increasing alkyl-chain length significantly enhances adsorption energies.

Use Cases

• Modeling interfacial interactions in energy storage systems based on surface termination effects.
• Analyzing the influence of anion chemistry on local adsorption configurations and charge redistribution.
• Studying the impact of cation alkyl-chain length on adsorption energies for material design.
• Investigating the stability and configuration of ionic liquids intercalated within MXene bilayers.

Strengths

• The dataset is derived from systematic first-principles calculations, a rigorous computational method.
• It specifically investigates multiple variables: surface terminations (O vs. F), anion species (Cl-, Br-, OAc-, BF4-, PF6-), and cation alkyl-chain length.

Limitations

• The dataset is small, with a total size of 91.8 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale ML tasks.

Provenance

Source

figshare

Collection Method

Generated via first-principles (computational) calculations.

Freshness

Last updated 2026-06-03 15:07:04; freshness should be verified.