Adsorption Study of Cyanate Ion on the Single-Wall BC2N Nanotubes: a Computational Study

Cyanate adsorption on the external surface of H-capped (6,0) zigzag single-walled BC2N nanotube was studied by using density functional theory calculations. 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, etc, and the nanotube can be used as cyanate storage.