Structural engineering of MXenes for enhanced magnesium ion diffusion: a computational study
Mingxiao Ma1, Xiangyu Yao1, Jianglong Wang1
1Key Laboratory of Optic-Electronic Information and Materials of Hebei Province, Hebei Research Center of the Basic Discipline for Computational Physics, College of Physics Science and Technology, Hebei University Baoding 071002 China 16632719716@163.com rqlian@126.com.
RSC Advances
|May 16, 2025
Summary
This study explores magnesium-ion (Mg2+) storage in MXenes. Nitrogen doping and transition metal substitution significantly reduce Mg2+ diffusion barriers, enabling high-performance energy storage applications.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- MXenes possess unique layered structures crucial for ion storage.
- Efficient magnesium-ion (Mg2+) battery materials are needed for advanced energy storage.
Purpose of the Study:
- Investigate Mg2+ storage and diffusion in Ti3C2O2 and its derivatives.
- Explore the impact of doping and substitution on MXene performance for Mg2+ batteries.
Main Methods:
- Theoretical calculations were employed to study Mg2+ behavior.
- Analysis included diffusion barriers, electrostatic interactions, and voltage profiles.
Main Results:
- Ti3C2O2 showed high Mg2+ diffusion barriers (0.81 eV).
- AA-stacking and nitrogen doping (Ti3C2O1.78N0.22) reduced barriers to 0.27 eV.
- Nb3C2N2 exhibited an ultralow barrier (0.23 eV) and dual cathode/anode functionality.
Conclusions:
- Optimizing MXene structure and composition enhances Mg2+ diffusion.
- Nitrogen doping and transition metal substitution are effective strategies for high-performance MXene-based batteries.
- Nb3C2N2 shows promise as a versatile electrode material for Mg2+ batteries.
