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Effect of Interlayer Spaces and Interfacial Structures on High-Performance MXene/Ionic Liquid Supercapacitors: A
Xinyue Sun1,2, Yao Li1,3, Yanlei Wang1
1Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P.R. China.
Molecular dynamics simulations reveal that MXene surface terminations and interlayer spacing significantly impact supercapacitor performance. Hydroxyl (-OH) terminations enhance cation alignment, boosting capacitance by optimizing the electrical double layer (EDL) structure.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- MXenes and ionic liquids (ILs) show promise for high-performance supercapacitors.
- Strategies like surface functionalization and interlayer tuning are used to improve performance.
- Lack of theoretical understanding, especially regarding confined IL microenvironments, limits device optimization.
Purpose of the Study:
- To investigate the influence of MXene interlayer spacing and surface terminations on supercapacitor performance using molecular dynamics simulations.
- To provide theoretical guidance for optimizing MXene-based supercapacitors.
Main Methods:
- Molecular dynamics simulations were employed to study MXene electrodes and IL electrolytes.
- Analysis included ion number density, charge density, and surficial electron density.
- Electrical double layer (EDL) formation and ion orientation were examined.
Main Results:
- An EDL structure forms at the MXene-IL interface.
- -OH terminations promote vertical cation alignment via hydrogen bonding, increasing ion retention.
- A 14 Å interlayer spacing showed a ~25% capacitance increase compared to 10 Å at 2 V.
- Ti3C2(OH)2 electrodes exhibited higher differential capacitance than Ti3C2O2 electrodes.
Conclusions:
- Interlayer spacing and MXene surface terminations critically influence supercapacitor performance.
- Hydrogen bonding between -OH terminations and ILs plays a key role in enhancing capacitance.
- Simulation results offer theoretical insights for designing advanced MXene-based supercapacitors.
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