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