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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.27608 |
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| _version_ | 1866915602590859264 |
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| author | Bhat, Chaithanya Purushottam Mukherjee, Joy Banerjee, Antara Bandyopadhyay, Debashis |
| author_facet | Bhat, Chaithanya Purushottam Mukherjee, Joy Banerjee, Antara Bandyopadhyay, Debashis |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_27608 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Boron Nitride Nanotubes as Efficient Surface Absorbers for Air Pollutant Gas Molecules: Insights from Density Functional Theory Bhat, Chaithanya Purushottam Mukherjee, Joy Banerjee, Antara Bandyopadhyay, Debashis Computational Physics 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. |
| title | Boron Nitride Nanotubes as Efficient Surface Absorbers for Air Pollutant Gas Molecules: Insights from Density Functional Theory |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2510.27608 |