Two-Dimensional MXene as a Promising Adsorbent for Trihalomethanes Removal: A Density-Functional Theory Study

Area of Science:

• Materials Science
• Environmental Chemistry
• Computational Chemistry

Background:

• Trihalomethanes (THs) are carcinogenic disinfection byproducts in water.
• MXenes are 2D materials with tunable properties for various applications.
• Understanding MXene-TH interactions is crucial for developing water treatment technologies.

Purpose of the Study:

• To investigate the molecular interactions between MXene and trihalomethanes (THs) using theoretical methods.
• To evaluate the potential of functionalized MXene surfaces as adsorbents and detectors for THs.

Main Methods:

• Density-Functional Theory (DFT) calculations were employed for theoretical study.
• Adsorption energies of THs on pristine and functionalized MXene surfaces were analyzed.
• Geometry optimization and electronic structure calculations were performed.

Main Results:

• The MXene-Cl functionalized layer exhibited the highest compatibility for TH adsorption.
• Specific THs like trichloromethane showed significant changes in total dipole moment (TDM) upon adsorption.
• Termination atom type and quantity on MXene surfaces influence adsorption properties and electronic bandgap.

Conclusions:

• The MXene-Cl layer demonstrates significant potential as an effective adsorbent and detector for various THs.
• Functionalized MXenes offer tunable electronic and optical properties for environmental applications.
• This research provides a theoretical basis for developing advanced materials for water purification and safety.