Theoretical Study on adsorption Hydrogen cyanide of Pristine and Doped Boron-nitride Nanotube
کد مقاله : 1198-PHYSCHEM20
آمنه ایزدی1، صادق افشاری *2
1دانشجو - دانشگاه دامغان
2هیات علمی
چکیده مقاله:
The adsorption of hydrogen cyanide on pristine and Al-doped and Ga-doped boron-nitride nanotube have
been studied by the density functional theory’s method at the B3YP/6-31+(d) level of theory. For this aim, the
adsorption of the HCN from two sides (Hydrogen and Nitrogen atom) with the mentioned systems has been
investigated. HCN has no adsorption on the pristine BN nanotube, and also, there is no adsorption from Hydrogen sides
of HCN on the mentioned structures, but the adsorption is by the Nitrogen side of HCN. The esp’s of structures have
been calculated, too. The esp of the structures had the same trend with the adsorption. Also, the density of states has
been studied for the interactions. The interaction cause to decrease the Eg for all of the two system. In addition, the
interaction energy and difference Gibbs free energy have been calculated. The calculated interaction energy’s show that
the interaction for Al doped BN nanotube/HCN was the strongest. The calculated difference Gibbs free energies show
the same result. This means that HCN adsorption on the Al doped BN nanotube is easiest at the room temperature.
کلیدواژه ها:
Hydrogen cyanide; Boron Nitride nanotubes; Density Functional Theory; Dopping
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