We investigated CO adsorption on the pristine, Stone-Wales (SW) defected, Al- and Si- doped graphenes by using density functional calculations in terms of geometric, energetic and electronic properties. It was found that CO molecule is weakly adsorbed on the pristine and SW defected graphenes and their electronic properties were slightly changed. The Al- and Si- doped graphenes show high reactivity toward CO, so calculated adoption energies are about -11.40 and -13.75 kcal mol(-1) in the most favorable states. It was found that, among all the structures, the electronic properties of Al-doped graphene are strongly sensitive to the presence of CO molecule. We demonstrate the existence of a large Eg opening of 0.87 eV in graphene which is induced by Al-doping and CO adsorption.
A computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn 12 O 12 fullerene-like cage as an electronic sensor for SO 2 detection. For adsorption of SO 2 on the Zn 12 O 12 nanocage, three stable configurations were identified. The energy gap of Zn 12 O 12 nanocage is very sensitive to the presence of SO 2 molecule. The energy gap decreases from 4.19 eV in the free nanocage to 1.88 eV in the SO 2-adsorbed form. This phenomenon increases the electrical conductivity of the nanocage. Considerable changes in the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap, short recovery time, high sensitivity, high electrical conductivity and also energetic favourability of the Zn 12 O 12 nanocage suggest that Zn 12 O 12 may be a potential sensor for SO 2 detection.
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