A first-principles study of the SCN− chemisorption on the surface of AlN, AlP, and BP nanotubes

► The SCN− Adsorption on surface of AlN, AlP, and BP nanotubes were studied via density functional theory (DFT). ► The interaction of SCN− on the electronic properties and the NBO charge distribution of mentioned configurations are investigated. ► The studies suggest that the adsorption energies of SCN− on AlPNT is most notable in comparison with AlNNT and BPNT.