Abstract
Abstract The potential application of porphyrin‐like porous C24N24 fullerene decorated with a single Si atom (Si@C24N24) as a highly active catalyst for the reduction of NO in the presence of CO is investigated through the dispersion-corrected DFT calculations. The results reveal that NO can be simply reduced into N2O through the dimer mechanism. This reaction also produces Oads species which is attached to the Si atom. Thereafter, the Oads is eliminated by an incoming CO by overcoming small activation energy of 6.68 kcal/mol. These results demonstrate that the novel Si@C24N24 can be regarded as a pioneering metal-free catalyst for NO reduction.
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