Investigation of Phosphine gas Adsorption to SiC and BC3 Nanotubes using Density Functional Theory

Phosphine (PH3) is a toxic and harmful gas and is released by the reaction of aluminum phosphide or rice pill in the presence of water, water vapor or stomach acid. Poisoning caused by phosphine is more suicidal and two thirds of the poisoned ones die. In this paper, density functional theory has been used to investigat the structural and electronic properties of (10,0) BC3 and SiC nanotube. The PH3 molecule has been first placed at the equilibrium distance which is about the sum of atomic radius of B/C/Si of nanotube and P/H of phosphine molecule, inside and outside the nanotube from both H and P atom sides. Then the structure has been completely relaxed and the electronic calculations have been performed on relaxed structures. Considerable alternations are observed in electronic properties of BC3 nanotube which show that this nanotube is potentially a good candidate for detecting and adsorbing PH3 molecules. Partial densities of state calculations were also performed to find the origin of each adsorption.