Theoretical study of the adsorption of CO2 on tungsten carbide nanotubes

The adsorption of CO2 on the single-walled tungsten carbide nanotubes has been investigated employing density functional theory method. The center of a hexagon of tungsten and carbon atoms in sites on tungsten carbide nanotube surfaces is the most stable adsorption site for CO2 molecule, with a binding energy of −1.68 eV−1.68 eV (−38.72 kcal/mol−38.72 kcal/mol) and a WO binding distance of 1.95 Å. Furthermore, the adsorption of CO2 on the single-walled carbon nanotubes has been investigated. Our first-principles calculations predict that the CO2 adsorptive capacity of tungsten carbide nanotubes is about quadruple that of carbon nanotubes. This might have potential for greenhouse gas detection and bioremediation.