A computational study of adsorption H₂S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs

ABSTRACT

Density function theory is used to study the H₂S adsorption on the surface of pristine, Al-, P- and Al&P- doped (4, 4) armchair and (8, 0) zigzag BNNTs. All considered different models for H₂S adsorption on the exterior and interior surface of nanotube are optimized by using B3LYP/6-31G (d, P) level of theory. The adsorption energy values (E_ads) of the B-I, B-II,C-I, D-I, D-II, F-I, F-II and H-II models are negative, while the E_ads values for the A-III, B-III, C-III, D-III, E-III, F-III, G-III and H-III models are positive. On the other hand, Al, P and Al&P doped in all models increase significantly the adsorption energy of H₂S on the surface of BNNTs, and so the selectivity of nanotube for adsorbing and making a sensor of H₂S increase significantly from original state. The positive values of the charge transfer parameters (ΔN) and more values of the electronic chemical potentials of H₂S gas for all studied models demonstrate that H₂S gas in this system has a donor electron effect on the nanotube. The MEP results display that a low charge transfer occurs from H₂S gas toward nanotube, resulting in a weak ionic bonding in the BNNTs’ surface.

GRAPHICAL ABSTRACT

KEYWORDS:

• BNNTs, (Al-, P- and Al&P-doped)
• H₂S adsorption
• DFT
• MEP

Acknowledgements

The author thanks the Computational Information Center of Malayer University for providing the necessary facilities to carry out the research.

Disclosure statement

No potential conflict of interest was reported by the authors.