Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene

The oxidation of CO molecules on Al-embedded graphene has been investigated by using the first principles calculations. Both Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) oxidation mechanisms are considered. In the ER mechanism, an O molecule is first adsorbed and activated on Al-embedded graphene before a CO molecule approaches, the energy barrier for the primary step (CO + O → OOCO) is 0.79 eV. In the LH mechanism, O and CO molecules are firstly co-adsorbed on Al-embedded graphene, the energy barrier for the rate limiting step (CO + O → OOCO) is only 0.32 eV, much lower than that of ER mechanism, which indicates that LH mechanism is more favourable for CO oxidation on Al-embedded graphene. Hirshfeld charge analysis shows that the embedded Al atom would modify the charge distributions of co-adsorbed O and CO molecules. The charge transfer from O to CO molecule through the embedded Al atom plays an important role for the CO oxidation along the LH mechanism. Our result shows that the low cost Al-embedded graphene is an efficient catalyst for CO oxidation at room temperature. This journal is © the Partner Organisations 2014.