DFT calculations are utilised to investigate the CO oxidation on the C₂₀, 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 C₂₀ 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 C₂₀ 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.

Research Highlights

• CO oxidation over C₂₀ fullerene has been investigated.
• The effect of N/B-doing on the CO oxidation reaction is also studied.
• The N/B-doping increases the catalytic activity of C₂₀ fullerene.
• Boron/Nitrogen-doped C₂₀ fullerene can be applied as an efficient catalyst for CO oxidation.