Theoretical Study on adsorption Hydrogen cyanide of Pristine and Doped Boron-nitride Nanotube

The adsorption of hydrogen cyanide on pristine and Al-doped and Ga-doped boron-nitride nanotube havebeen studied by the density functional theory’s method at the B3YP/6-31+(d) level of theory. For this aim, theadsorption of the HCN from two sides (Hydrogen and Nitrogen atom) with the mentioned systems has beeninvestigated. HCN has no adsorption on the pristine BN nanotube, and also, there is no adsorption from Hydrogen sidesof HCN on the mentioned structures, but the adsorption is by the Nitrogen side of HCN. The esp’s of structures havebeen calculated, too. The esp of the structures had the same trend with the adsorption. Also, the density of states hasbeen studied for the interactions. The interaction cause to decrease the Eg for all of the two system. In addition, theinteraction energy and difference Gibbs free energy have been calculated. The calculated interaction energy’s show thatthe interaction for Al doped BN nanotube/HCN was the strongest. The calculated difference Gibbs free energies showthe same result. This means that HCN adsorption on the Al doped BN nanotube is easiest at the room temperature.