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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