Using the dispersion-corrected DFT calculations, we explore the potential of utilizing the Si-doped boron nitride nanosheet (Si-BNNS) as a highly active catalyst for the reduction of nitrogen monoxide (NO) in the presence of CO molecule. The charge transfer from the surface to NO and CO plays an important role for the activation of these molecules over Si-BNNS. The results indicate that NO can be easily reduced into N2O through a dimer mechanism with the activation barrier of 0.39 eV. The remaining O atom (Oads) is then eliminated by an incoming CO molecule with a small activation energy (0.34 eV).
