Boron Nitride Nanotubes as Efficient Surface Absorbers for Air Pollutant Gas Molecules: Insights from Density Functional Theory

Abstract

This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear combination of atomic orbital density functional theory (DFT) and spin-polarized generalized gradient approximation (GGA), the investigation reveals the nanotube's robust adsorption behavior without compromising its structural integrity. Thermodynamic and chemical parameters, such as adsorption energy, HOMO-LUMO gap, vertical ionization energy, and vertical electron affinity, highlight the (5,5) BNNTs' potential as efficient absorbents for pollutant molecules. Infrared spectroscopy confirms the formation of distinct BNNT-gas complexes. These findings underscore the promising application of BN nanotubes as absorbents for common gaseous pollutants, essential for developing sensors to enhance indoor air quality.