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Nanoscale MXene Interlayer and Substrate Adhesion for Lubrication: A Density Functional Theory Study.

Edoardo Marquis1, Michele Cutini1, Babak Anasori2

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Summary

Terminations on two-dimensional (2D) transition metal carbides and nitrides (MXenes) significantly impact their interlayer and substrate adhesion. Controlling these terminations can enhance MXenes

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Tribology

Background:

  • Interlayer interactions in 2D materials like MXenes are crucial for their processing and tribological applications.
  • Previous studies on MXenes' interactions often used simplified models, neglecting substrate effects and termination complexities.
  • Understanding nanoscale interactions is key for designing effective solid lubricants resistant to delamination.

Purpose of the Study:

  • To investigate the role of homogeneous and mixed terminations on Ti-based MXenes' interlayer and substrate interactions.
  • To analyze the nature of interlayer forces, including van der Waals, dipole-dipole, and hydrogen bonding, in MXenes.
  • To evaluate the influence of MXene thickness and C/N ratio on these interactions and their tribological implications.

Main Methods:

  • Density Functional Theory (DFT) modeling was employed to simulate Ti-based MXenes with various terminations.
  • A modified dispersion correction scheme was utilized to accurately reproduce interaction energies.
  • Comparisons were made with established solid lubricants like graphene and MoS2.

Main Results:

  • MXene terminations critically regulate interlayer coupling and adhesion to iron and iron oxide substrates.
  • The type of termination (e.g., -OH, -F) significantly affects adhesion and lubrication performance under load.
  • Interlayer interactions are influenced by van der Waals forces, dipole-dipole interactions, and hydrogen bonding.

Conclusions:

  • Terminations are a key factor in tuning MXenes' tribological behavior as solid lubricants.
  • Avoiding -OH and -F terminations can substantially improve MXenes' performance.
  • Post-synthesis processing offers a route to control MXene terminations for optimized lubrication applications.