Nanotube-based gas sensors – Role of structural defects

Existing theoretical literature suggests that defect-free, pristine carbon nanotubes (CNTs) interact weakly with many gas molecules like H2O, CO, NH3, H2, and so on. The case of NH3 is particularly intriguing, because this is in disagreement with experimentally observed changes in electrical conductance of CNTs upon exposure to these gases. In order to explain such discrepancy, we have carried out density functional theory investigations of the role of common atomistic defects in CNT (Stone–Wales, monovacancy, and interstitial) on the chemisorption of NH3. Computed binding energies, charge transfer, dissociation barriers, and vibrational modes are compared with existing experimental results on electrical conductance, thermal desorption and infrared spectroscopy.