A computational study of Nitramide adsorption on the surface of pristine and Ni functionalized (4,4) armchair Gallium nitride nanotubes
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
Mahdi Rezaei Sameti
1
(Department of Physical chemistry, Faculty Science, Malayer University, Malayer)
کلید واژه: Molecular electrostatic potential, Ni‒functionalized, NH2NO2 adsorption, Density function theory, GaNNTs,
چکیده مقاله :
By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption models are in range ‒10.34 to ‒47.17 Kcal/mol and ‒13.43 to ‒47.77 Kcal/mol respectively, the negative values of ∆E and ∆H reveal that the adsorption of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is exothermic. The molecular electronic potential (MEP) indicates that a low electron charge is transferred from the NH2NO2 molecule toward the nanotube ones resulting in the exterior surface of nanotube is rich of electron charge. The HOMO energy of adsorbed models on the pristine GaNNTs is lower than Ni functionalized.
