First principle calculations of the chemisorption of SOx on doped carbon nanotubes and graphene

- Carbon nanotubes can be made potential materials for adsorbing SOx gases by proper doping and selection of chirality.
- Carbon nanotubes show many adsorption sites with relatively high adsorption energies.
- Al-doped CNT(9,0) exhibits a large change in the band gap energy upon adsorption of SOx gases.
- Al-doped graphene sheets have adsorption energies comparable to those of the nanotubes.