Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs

In this research, we investigate and discuss the adsorption of carbon monoxide gas (CO) on the outside and inside surface of pristine and AsGa doped of (4, 4) armchair boron phosphide nanotubes (BPNTs). The structural, electrical parameters, NMR, NQR parameters and chemical reactivity of these compounds were compared using DFT-based descriptors such as global hardness, global softness, electrophilicity, electronic chemical potential, and electronegativity. The considerable changes in the adsorption energies, energy gap values, global hardness, and NMR parameters generated by doping AsGa and orientation of CO adsorption and show the high sensitivity of the electronic properties of BPNTs towards the adsorption of CO on its surface. The results of the adsorption energy suggest that the AsGa decorated BPNTs are good candidate for CO adsorption. The NMR and NQR parameters variations in the complex show a significant change in the presence of CO adsorption and AsGa-doped. The quantum molecular descriptors and molecular orbital energies of the complex show that the nanotube can absorb CO molecule in its pristine and AsGa-doped form, and that the AsGa-doped and adsorption on the outside surface of nanotube is more favorable than pristine model and inside surface.