C_(59)X 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 C_(59)X heterofullerenes(X=N,B,P,Si and S).The adsorption energies of N2O over C_(59)X 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 C_(59)B and C_(59)Si 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 C_(59)Si is calculated to be only 0.15 eV.According to these results,C_(59)Si can be regarded as a promising metalfree catalyst for low-temperature reduction of N2O.