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Pillared MXenes show promise for sodium-ion batteries (SIBs). Optimal interlayer spacing enhances sodium adsorption and diffusion, guiding the development of advanced anode materials.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Pillared MXenes offer large interlayer spacing, showing potential for sodium-ion batteries (SIBs).
  • Understanding the pillar effect is crucial for enhancing SIB anode performance.

Purpose of the Study:

  • Investigate the mechanism of the pillar effect in MXenes for SIBs.
  • Determine the influence of interlayer spacing on sodium adsorption and diffusion in MXenes.
  • Analyze the mechanical properties of MXene systems with varying layer spacings.

Main Methods:

  • First-principles calculations were employed.
  • Studied sodium adsorption and diffusion in Ti2CO2 and Ti3C2O2 MXenes.
  • Examined mechanical properties under different MXene layer spacings.

Main Results:

  • Strongest sodium adsorption observed at ~4 Å interlayer spacing due to synergy.
  • Increased sodium storage capacity with >5 Å spacing due to double Na-atomic layer adsorption.
  • Sodium diffusion is influenced by both interlayer spacing and stacking mode.
  • Sodium storage properties plateaued beyond 8 Å spacing.
  • Optimal layer spacings predicted at 7 Å for Ti2CO2 and 6 Å for Ti3C2O2.

Conclusions:

  • Interlayer spacing significantly impacts sodium adsorption and diffusion in MXenes.
  • Optimal MXene layer spacing is critical for maximizing sodium storage capacity and battery performance.
  • Theoretical guidance provided for designing high-performance MXene-based anode materials for SIBs.