Detection of phosgene by Sc-doped BN nanotubes: A DFT study

Exploring a novel sensor for detection of toxic phosgene molecules, interaction of pristine and Sc-doped boron nitride nanotubes (BNNT) with the phosgene was investigated using density functional theory calculations in terms of Gibbs free energies, enthalpy changes, geometry, vibrational frequency, work function, and density of state analysis. It was found that unlike the pristine BNNTs, Sc-doped tubes can effectively interact with the phosgene molecule, so that their electronic properties and work functions are dramatically changed upon exposure to this molecule. We believe that doping the BNNTs with Sc may be a good strategy for improving the sensitivity of these tubes towards phosgene, which cannot be trapped and detected by the pristine BNNT. (C) 2012 Elsevier B.V. All rights reserved.