NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies

Adsorption of NH3 and NO2 molecules on aluminum nitride (AlN) nanosheets was investigated by using density functional calculations. Equilibrium geometries, stabilities, and electronic properties of NH3 and NO2 adsorptions on the surface of an AlN surface were identified. The adsorption energies were calculated to be about -91.84 and -95.02 kJ/mol for NH3 and NO2 corresponding to the most stable configurations, respectively. It was revealed that the electrical conductivity of the sheet may be increased upon the NO2 adsorption, being insensitive toward NH3 adsorption. Thus, the AlN sheet may selectively detect NO2 molecules in the presence of NH3 molecules. (C) 2013 Elsevier B.V. All rights reserved.