The improvement of the adsorption abilities of some gas molecules on g-BN sheet by carbon doping

Using ab-initio density functional theory calculations, we investigated the adsorption abilities of ten molecules (O-2, H-2, N-2, CO, NO, H2O, CO2, NO2, SO2 and NH3) on pristine and C-doped graphene-like boron nitrogen (g-BN) sheet. We found that (1) these ten molecules only physisorbed on g-BN; (2) C doping changed the adsorption properties of g-BN and could induce the stable chemisorption of O-2, NO, NO2, CO2 and SO2 (depending on the defect types) onto the g-BN sheet; (3) C doping could not change the adsorption behavior of N-2, H-2, CO, H2O and NH3. After chemisorption, the electronic structures of systems were also affected judging from the electronic density of state calculations. Interestingly, due to the different adsorbate, the g-BN has different magnetic momentum which mainly came from p orbital of 0, C or S atom. This research suggests that doping could be an efficient method to control or improve the physical properties (electronic, magnetic) of certain materials. C-doped g-BN also could be directly applied in gas sensing field. (C) 2011 Elsevier B.V. All rights reserved,