The aim of this study is toexplore the potential of utilizingcarbon-doped fullerene-like boron nitride nanocages(B11N12C and B12N11C)as an efficient metal-free catalyst for oxidation of SO2 to SO3molecule in the presence of N2O.The oxidation of SO2over B11N12C surface includes two steps. First, N2O molecule is decomposed into an activated oxygen atom (O*) and N2 molecule and then SO2 molecule is oxidized by the O* species. In the case of B12N11C, however, the reaction starts from the coadsorption of SO2 and N2O molecules, followed by the decomposition of N2O and the formation of SO3 and N2 species.According to our results,B11N12C exhibits largercatalytic activity for theSO2 oxidation compared with B12N11Ccluster.The estimated activation energy for the SO2 + O* → SO3reaction catalyzed overB11N12C surface is 5.8 kcal/mol, which is comparable with those reported over noble-metal catalysts. The results of this studycan be useful for developing metal-free catalysts based on C-doped BN nanostructures.
