A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages

Today, air pollution is one of the important environmental problems in most developing countries. In this paper, using density functional theory calculations, the mechanism of NO reduction is investigated over B12N12 and B11N12C nanocages. The proposed pathway for this reaction is as 2NO → N2O + Oads and Oads + N2O → N2 + O2. The results indicate that C-doping increases the surface reactivity of B12N12 nanocage. The activation energies and calculated thermodynamic parameters show that the B11N12C nanocage has a better catalytic activity than B12N12, which could be due to the presence of doped carbon atom in this structure.