DECOMPOSITION OF NITROUS OXIDE ON IRON-EMBEDDED BORON NITRIDE AND GRAPHENE SHEETS: A DFT MECHANISTIC STUDY

摘要

The reaction of N2O decomposition on a Fe-BN catalyst was studied and compared with a Fe-Graphene catalyst. The difference in the amount of charge transfer between the N2O molecule and the catalysts leads to differences in the adsorption energies. This charge transfer result is consistent with the higher energy difference between the LUMO of Fe-BN and the HOMO of N2O when compared to that of Fe-graphene. From the lower adsorption energy, the activation energy is also lower in the case of the Fe-BN catalyst since the transition states of the two systems have the same stability. It is found that the Fe-BN is more kinetically and thermodynamically favorable for the N2O decomposition reaction than the Fe-Graphene. As a result, we suggest the Fe-BN as one promising catalyst to control the amount of N2O in automobile and some industrial emissions.