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Area of Science:

  • Materials Science
  • Surface Chemistry
  • Computational Chemistry

Background:

  • Titanium dioxide (TiO2) and MXene interfaces are promising for photoactive applications.
  • Understanding the fundamental nature of these interfaces is crucial but challenging.

Purpose of the Study:

  • To systematically investigate the interface characteristics between TiO2 and MXenes.
  • To elucidate the role of MXene surface functionalization on TiO2/MXene interactions.
  • To provide atomistic insights into the behavior of these emerging photoactive materials.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Ti2C was used as a representative MXene case study.
  • Analysis of interface bonding, polarization, and charge transfer was performed.

Main Results:

  • MXene surface functionalization dictates the TiO2/MXene interface nature.
  • Strong chemical bonding occurs with unfunctionalized, -H, or -OH terminated Ti2C.
  • Weak van der Waals interactions are observed for -F, -Cl, or -O terminated Ti2C.
  • Charge transfer from MXene to TiO2 is localized at the interface and influenced by functionalization.

Conclusions:

  • The study reveals distinct interaction mechanisms based on MXene termination.
  • Findings offer critical atomistic understanding for designing advanced TiO2/MXene photoactive systems.
  • This work advances the comprehension of emerging MXene-based composite materials.