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 (O2, H2, N2, 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 O2, 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 N2, H2, 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 O, 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.

► Gas molecules adsorbed in g-BN sheet are investigated.
► C doping can change the adsorption abilities of g-BN.
► The physical properties of g-BN are affected by adsorption of gas.