Using the dispersion-corrected DFT calculations, the catalytic reduction of NO molecules to N2O is investigated over Al- and P-doped hexagonal boron nitride nanosheets (h-BNNS). It is found that NO dissociation over both these surfaces needs a very large energy barrier, which indicates it cannot proceed at normal temperature. In contrast, the results show that NO molecules can be easily reduced into N2O via a dimer mechanism. The obtained activation energies reveal that the catalytic activity of Al-doped h-BNNS is better than that of P-doped one, mainly due to the moderate coadsorption energies of NO molecules over this surface.
