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

TL;DR

This paper demonstrates that (5,5) boron nitride nanotubes effectively adsorb various air pollutants, showing potential for sensor development, based on DFT calculations and spectroscopic analysis.

Contribution

It provides the first detailed DFT study on BNNTs' adsorption of multiple pollutant gases, highlighting their potential as efficient air pollutant sensors.

Findings

BNNTs exhibit strong adsorption energies for pollutants

Infrared spectroscopy confirms BNNT-gas complex formation

Structural integrity of BNNTs remains intact after adsorption

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.