C59X Heterofullerenes (X=N, B, Si, P and S) as Catalysts for Reduction of N2O: A Comparative DFT Study

摘要

Using DFT calculations, the adsorption behavior of N2O and CO molecules is studied over some C59X heterofullerenes (X=N, B, P, Si and S). The adsorption energies of N2O over C59X fullerenes are in the range of -0.08 to -1.73 eV (at the PBE/DNP level), while those of CO molecule range from -0.06 to -0.91 eV. Our results indicate that the tendency of C59B and C59Si to adsorb N2O and CO molecules is much larger than that of other heterofullerenes. The activation energy for the reduction of N2O by CO over C59Si is calculated to be only 0.15 eV. According to these results, C59Si can be regarded as a promising metal-free catalyst for low-temperature reduction of N2O.