Al-Decorated C <sub>24</sub>N <sub>24</sub> Fullerene: A Promising Single-Atom Catalyst for CO Oxidation

Abstract

Recently the investigation of single atom catalyst is greatly focused for the sequestration of toxic CO from the atmosphere. In this study, we explored the reaction mechanisms and activation barriers for the CO oxidation over the Al-decorated C24N24 fullerene (Al@C24N24) using density functional theory. The results shows that Al incorporation in C24N24 is energetically desirable and is the active site for the catalytic reactivity. The CO and O2 molecules are strongly adsorbed over the Al atom. Two possible reaction pathways are investigated for the CO oxidation, i.e., the Langmuir Hinshelwood (LH) and Eley Rideal (ER). Comparison of the barrier energies shows that the oxidation reaction moves fast through the ER mechanism. Moreover, the CO + O* reaction proceeds quickly over the Al@C24N24 surface, without the need of any energy barrier, indicating the high catalytic activity of the studied catalyst. These results show that the designed catalyst may be helpful to synthesize novel noble metal free catalysts to eliminate the fatal CO gas from the atmosphere.