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Ultrafast charging of ionic liquid-Ti2CT2 MXene supercapacitors: a first-principles study
Mengmeng Ge1, Kun Jiang2, Chunlei Wei3
1College of Materials Science and Engineering, Qingdao University, Qingdao 266071, Shandong, China.
Physical Chemistry Chemical Physics : PCCP
|February 10, 2026
Summary
MXene and ionic liquid interfaces are promising for supercapacitors. Simulations reveal cation-surface interactions govern adsorption, with low diffusion barriers indicating good performance for energy storage devices.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- MXenes possess excellent conductivity and surface area, making them suitable for supercapacitors (SCs).
- Ionic liquids (ILs) offer wide electrochemical potential windows, ideal for energy storage.
- Understanding MXene-IL interfaces is crucial for advancing electrochemical energy storage.
Purpose of the Study:
- Investigate adsorption and interfacial structure of imidazolium-based ILs on Ti2CT2 MXenes.
- Elucidate the role of cation-anion chemistry in IL adsorption on MXenes.
- Analyze the behavior and configuration of [Emim]+ cations on MXene surfaces.
Main Methods:
- First-principles simulations to study adsorption and interfacial structure.
- Ab initio molecular dynamics simulations to assess interfacial stability.
- Systematic investigation of ILs with varying terminations on Ti2CT2 MXenes.
Main Results:
- IL adsorption is primarily driven by imidazolium cation interaction with the MXene surface.
- Anion chemistry has a secondary influence on IL adsorption.
- [Emim]+ cations exhibit low diffusion barriers on MXenes, suggesting efficient charge/discharge.
- Cation configuration transforms from flat to standing with increasing surface coverage.
Conclusions:
- The study provides atomic-level insights into MXene-IL interface microstructure.
- Findings are valuable for developing advanced MXene-IL based supercapacitors.
- Understanding interfacial mechanisms aids in designing next-generation energy storage devices.
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