First-principles study of SO2 molecule adsorption on the pristine and Mn-doped boron nitride nanotubes

To exploit the potential application of nitride nanotube (BNNT), the adsorption of sulfur dioxide (SO2) on pristine and Mn-doped BNNT was theoretically studied using first-principles approach based on density functional theory (DFT). The most stable adsorption geometry, adsorption energy, magnetic moment, charge transfer and density of states of these systems are discussed. SO2 molecule is weakly adsorbed on the pristine BNNT. The Mn-doped BNNT show high reactivity toward SO2 regardless of the Mn-B site or Mn-N site adsorption. The larger formation energies and analysis of density of states show the SO2 molecules are chemically bonded to Mn-doped BNNT and the covalent interaction between the SO2 molecule and Mn atom can be formed. Therefore, the Mn-doped BNNT can be used as SO2 gas sensor manufacturing raw materials, and it may be a potential material for nanodevice applications. (C) 2015 Elsevier B.V. All rights reserved.