Decomposition of Nitrous Oxide (N2O), a gas which has harmful effects 300 times higher than those of CO2, yet is very important for solving environmental problems.  We have employed the density functional theory with the PBE functional to investigate the decomposition of N2O over the Fe-graphene sheet and its analog, BN embedded graphene.  The Fe atom was placed on top over the B atom of BN-graphene and  then placed on top over  the C atom for the graphene sheet. The adsorption energy of N2O on Fe-BN graphene is lower than that of Fe-graphene (5.2 vs 10.0 kcal/mol) which is due mainly to the lower charge transfer from N2O to Fe-BN graphene. This charge transfer result reflects the higher energy difference between the LUMO of Fe-BN and the HOMO of N2O when compared to that of Fe-graphene. The activation energies of N2O decomposition on the Fe-BN and Fe-graphene are 2.1 and 8.0 kcal/mol, respectively. Our findings suggest that Fe-BN might be one of  the candidates for controlling the level of N2O.

Decomposition of nitrous oxide on iron embedded boron nitride and graphene sheets: A DFT mechanistic study

243rd National Meeting (2012)

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