The DFT study of P-doped effects on the NO gas adsorption on the surface of boron nitride nanotube

The aims of this work, is to investigate the effect of P-doped on the adsorption of NO gas on the surface of boron nitride nanotube. We consider 12 different models for adsorption nitrogen oxide on the surface of pristine and P-doped boron nitride nanotube and all considered structures are optimized by using DFT theory. Inspection of results illustrates that, the adsorption energy of all models is positive in range of 0.21 to 0.27 eV, and so the adsorption NO is not favourable in thermodynamic approach. The NBO charge densities analysis reveals that NO gas has a donor electron effect. The analysis Quantum, NMR, NBO and ESP parameters show that the electrical and structural parameters of nanotube change significantly from original state

Keywords:

BNNTs , NBO , NO interaction , P- doped