2025/10/31 by Chaithanya Purushottam Bhat, Joy Mukherjee, Bhat, Chaithanya Purushottam +5
Materials Science · #Boron and Carbon Nanomaterials Research #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Graphene research and applications #Thermal properties of materials
paper · pdf · doi:10.48550/arxiv.2510.27608
openalex publication_date 2025/10/31 · openalex created_date 2025/11/05 · openalex updated_date 2026/08/01
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.