C20 fullerene and its boron- and nitrogen-doped counterparts as an efficient catalyst for CO oxidation

DFT calculations are utilised to investigate the CO oxidation on the C-20, BC19, and NC19 clusters. For CO oxidation over considered clusters, two continuous steps are proposed that in each step one CO2 molecule is released from clusters surface. The calculations demonstrate that in the case of the C-20 cluster, the first step of CO oxidation takes place through the ER mechanism on two routes with a barrier height of 1.06 eV and 2.57 eV for the rate-limiting step. Also, in the cases of BC19 and NC19 clusters, both reaction paths occur via the ER mechanism. The activation energy of the first reaction step is about 0.53 and 0.46 eV, while it is negligible for the second step that is 0.04 and 0.18 eV for BC19 and NC19 clusters, respectively. Based on the present theoretical results, the catalytic activity of BC19 and NC19 clusters toward the CO oxidation is more than that of the C-20 cluster. These results show that the BC19 and NC19 clusters can be recommended as an efficient and metal-free catalyst for CO oxidation at near ambient temperatures.