Interaction of NO gas with P-doped BNNTs: A DFT study

Past years research demonstrated that electronic and structural properties of BNNTs can be significantly influenced by dopant atom and adsorbent [1‒2]. Up to now, doping BNNTs with different types of atoms is believed to be an effective way to increase the adsorption of different compounds [3‒4]. The aims of this project are to study the structural, electrical, quantum parameters, DOS, NBO, RDG and NMR parameters of the adsorption nitrogen monoxide gas on the outer and inner surface of pristine and P-doped boron nitride nanotube at different configuration models by using DFT methods at cam-B3LYP/6-31G (d, P). The calculated results indicate that adsorption NO gas on the exterior surface p-doped model are more exothermic and more favourable than pristine models. The NMR and DOS results denote that the adsorption of NO gas alter the structural, electrical and optical parameters of nanotube. With using the reduced density gradient (RDG) and atom in molecule (AIM) results, we find the nature of the bond between NO gas and BNNTs is Van der waals type. Inspection of the quantum parameters and natural bond orbital (NBO) results reveal that the P-doped BNNTs is a good candidate to detect and adsorb NO gas.

Keywords:

BNNTs , RDG , DOS , DFT , NO adsorption