Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

• Weak physically interaction of CO, CO2 and H2O with pristine graphene.
• The doped Al induces altering in the electronic structure of graphene.
• Considerable adsorption of CO, CO2 and H2O with Al-doped graphene.
• Suitability of Al-doped graphene as a powerful sensor for practical applications.

We have studied the structure, adsorption energy, charge transfer and the electronic states of CO, CO2, H2O molecules on the surface of pristine and Al-doped graphene sheets using density functional theory calculations. The adsorption energies have been calculated for the most stable configurations of the molecules on the surface of pristine and Al-doped graphene. Our calculated adsorption energies for the most stable states for CO, CO2 and H2O were −53.8 kJ mol−1,−102.6 kJ mol−1, and −120.5 kJ mol−1 which are correspond to chemisorption process. These results point to the suitability of Al-doped graphene as a powerful adsorbent for practical applications.

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