Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

Abstract

In the present study, the density function theory (DFT) method was used to compute structural, electronic and spectroscopic properties for pure and aluminum (Al) doped graphene materials, 6-13G basis set and hybrid function B3LYP were used in the present study. The structural properties show that pure and Al-doped graphene materials have a plane surface, also all bond lengths are in agreement with experimental results. Energy gap calculation shows that pure and Al-doped graphene materials have having semiconductor nature. When hydro cyanide gas molecule will have interacted on the surface of pure and Al-doped graphene materials, properties belonging to the systems under study will change. The result shows that interaction of HCN gas molecule with Al-doped graphene material the surface will rise up, but in the pure system, the surface remains plane. Adsorption calculation shows that HCN gas molecule can interact with the surface of a system under study. high chemical adsorption appears at a distance 1 Å between the gas molecule and pure and Al-doped graphene materials. Increasing adsorption distance interaction strength will be decreased until reached 0.002 eV. Positive adsorption energy refers to the repulsion force between the gas molecule and the surface. Fourier transformation infrared radiation (FT-IR) spectroscopy has been used to point-free radicals for interacted systems. It is pointed to carbon groups such as C-C, C-H, C-N and C-Al, also results show that all wave numbers results are in agreement with previous reports. Appear cyanide radical is a sign of chemical adsorption between gas molecules and the surface of pure and Al-doped graphene materials.