Borophene as an electronic sensor for metronidazole drug: A computational study

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Borophene, a 2D material, exhibits unique electronic properties.
• Metronidazole (ML) is a widely used antibiotic.

Purpose of the Study:

• To investigate the electronic interaction between B36 borophene and metronidazole (ML).
• To evaluate the potential of B36 borophene as a sensor for ML detection.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Adsorption energy, Gibbs free energy, and electronic properties were analyzed.

Main Results:

• ML adsorbs onto the edge of B36 borophene via its -NO2 group.
• Adsorption significantly reduces the B36 HOMO-LUMO gap (Eg), enhancing electrical conductivity.
• A short ML desorption recovery time of 1.53 s was predicted.

Conclusions:

• B36 borophene demonstrates potential as a sensitive sensor for ML detection.
• The electronic signal generated upon ML adsorption is indicative of its presence.
• Solvent effects (water) weaken the interaction between ML and B36.