Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes

The adsorption of NO2, NH3, H2O, CO2 and H2 gases on the undoped, Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes (SWCNTs) were studied using density functional method. The adsorptions of these five gases on the Zn–, Pd– and Os–doped SWCNTs are obviously stronger than on the undoped SWCNT and their adsorption abilities are in the same order: NO2 > NH3 > H2O > CO2 > H2. Adsorption energies for all the studied gases on the undoped, Zn–, Pd– and Os–doped SWCNTs computed at the B3LYP/LanL2DZ level are reported.