Ru-Doped Single Walled Carbon Nanotubes as Sensors for SO2 and H2S Detection

Carbon nanotubes are of great interest for their ability to functionalize with atoms adsorbing toxic gases such as CO, NO, and NO2. Here, we use density functional theory in conjunction dispersion correction examine the encapsulation adsorption efficacy SO2 H2S molecules by a (14,0) carbon nanotube its substitutionally doped form Ru. Exoergic energies calculated pristine nanotubes. The interaction is non-covalent confirmed negligible charge transfer. substitutional doping Ru does not improve significantly. Nevertheless, there an important enhancement Ru-doped nanotube. Such strong chemical between molecules. promising feature can be tested experimentally gas sensing.