Computational study of OCN− chemisorption over AlN nanostructures

•The adsorption behavior of OCN− on the outer surfaces of AlN nanostructures are exothermic.•Binding energy of OCN− upon Al16N16 is more favorable than that on AlNNT.•The energy gap of (6, 0) and (4, 4) AlNNTs have changed significantly on the OCN− adsorption.•Introducing AlNNTs can be used as a potential sensor for OCN− molecule.

Density functional theory (DFT) calculations were applied to consider the adsorption of cyanato anion (OCN−) on the external surfaces of AlN nanotubes and AlN nano-cages. The interaction energies of OCN− (N-side) interacted with (6, 0) and (4, 4) AlN nanotubes are about −2.84 and −2.72 eV, respectively, implying that the pristine (6, 0) AlN nanotubes is more reactive and sensitive than (4, 4) AlN nanotubes for OCN− detection. The adsorption energy of the reaction between OCN− and Al16N16 is too strong (−3.32 eV) than that of Al12N12 (−3.24 eV). The results demonstrate that the AlN nano-cages have a better condition for practical applications as a chemical adsorbent for the adsorption of OCN− compared with AlN nanotubes.