Theoretical Study of Single-walled BC₂N Nanotubes for Chemical Sensing of Cyanate Ion

Abstract

Single-walled BC₂N nanotubes are introduced as an adsorbent for cyanate ion based on density functional theory calculations because of the high adsorption energy, high sensitivity, and selectivity. We present the nature of the cyanate interaction in different sites of the nanotube. This nanotube can absorb the cyanate ion in its pristine form without manipulating its structure through doping, chemical functionalization, making defect, and so forth. Adsorption energy of cyanate ion in the most stable configuration is calculated −2.54 eV. The calculated adsorption energies for cyanate ion in N-down orientation are higher than those in O-down orientation for all of the configurations. Our results in gas and solvent phases showed that BC₂N nanotube can be used as a promising candidate for adsorption of toxic cyanate ion in biology systems.

Keywords:

• Single-walled BC₂N nanotube
• adsorption
• cyanate storage
• theoretical study

Notes

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