Adsorption of SO2 air pollutant gas molecule on the pure and Al-doped graphene nano sheet: A DFT study

The interaction of pure graphene nano sheet and Al-doped with SO2 pollutant gas molecules was examined by density functional theory (DFT). Adsorption energies the transferred Mulliken charge were calculated. Doping Al on improved adsorption electronic properties graphene. Dos plots HOMO-LUMO band gaps showed that semiconductor materials. results revealed sensitivity graphene-based materials enhanced doping surface Thus, found to be a better detector molecules.