▎ 摘　　要

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. (C) 2015 Elsevier B.V. All rights reserved.