Recently, there has been a lot of interest in single atom catalysts for removing CO from the environment. Using density functional theory, the reaction pathways and activation barriers for CO oxidation over Al-decorated C24N24 fullerene (Al@C24N24) are investigated. The results demonstrate that Al incorporation in C24N24 is energetically favorable and serves as the active site for catalytic activity. The CO and O2 molecules bind strongly to the Al atom. For CO oxidation, two potential reaction routes are investigated: the Langmuir Hinshelwood (LH) and Eley Rideal (ER). Comparison of barrier energies reveals that the oxidation process proceeds through the ER mechanism. The CO + O* reaction occurs fast over the Al@C24N24 surface, with no requirement for an energy barrier, reveals high catalytic activity of the studied catalyst. These findings suggest that the proposed catalyst might be useful in developing innovative noble metal-free catalysts for CO removal from the environment.
