Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategy

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Hydrogen fluoride (HF) is a hazardous gas requiring sensitive detection methods.
• Carbon nanocones (CNCs) are explored for gas sensing applications.
• Undoped CNCs exhibit limited sensitivity to HF, necessitating material modification.

Purpose of the Study:

• To investigate the potential of gallium-doped carbon nancones (CNC-Ga) as a chemical sensor for HF.
• To evaluate the adsorption properties and electronic changes of CNC-Ga upon HF interaction.
• To determine the feasibility of CNC-Ga as a Φ-type sensor.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Simulations studied the interaction between HF gas and CNC surfaces.
• Optimized structures and adsorption energies were calculated for various CNC modifications.

Main Results:

• Gallium doping (CNC-Ga) significantly improved HF sensing capabilities compared to undoped CNCs.
• A stable adsorption configuration (S15) with an adsorption energy of -19.86 kcal/mol was identified for HF on CNC-Ga.
• Adsorption of HF on CNC-Ga led to noticeable changes in electronic properties, including an increased HOMO-LUMO energy gap.

Conclusions:

• CNC-Ga demonstrates promising potential as a chemical sensor for HF detection.
• The observed electronic property changes and physical adsorption characteristics suggest suitability as a Φ-type sensor.
• Gallium doping is an effective strategy for enhancing CNC-based gas sensing performance.