Effects of Ag-decoration on the adsorption and detection of toxic OF₂ gas on a GaN nanotube

ABSTRACT

Calculations based on the B3LYP, B97D, and M06-2X density functionals are utilised for probing the effect of decorating Ag on the sensing performance of a GaN nanotube (GaNNT) in detecting the oxygen difluoride (OF₂) gas. We predict that the interaction of pure GaNNT with OF₂ is physisorption, and the sensing response (SR) of GaNNT is approximately 5.0. The adsorption energy of OF₂ changes from −6.9 to −21.3 kcal/mol, by decorating the Ag metal into the GaNNT surface. Also, the corresponding SR meaningfully rises to 85.8. Therefore, we found that Ag-decoration increases the sensitivity of GaNNT toward OF₂ that anticipated by all density functionals. We showed that the Ag-decorated GaNNT can selectively detect OF₂ gas in the presence of SF₄, methanol, HF, H₂O, and SO₂ gases.

KEYWORDS:

• Oxygen difluoride
• electronic characteristics
• sensors
• density functional theory
• gallium nitride nanotube

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