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چکیده
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In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms by N2O molecule over Al- or Ti-doped graphene (Al-/Ti-graphene). The reaction barriers and thermodynamic parameters are calculated using the M06-2X density functional with 6-31G* basis set. The possible reaction pathway proposed for the oxidation of CO with N2O molecule is as follows: N2O → N2 + Oads and CO + Oads → CO2. Unlike Al-graphene, upon the adsorption of the N2O molecule over Ti-graphene, it is quickly dissociated into the N2 and Oads species via a barrier-less reaction. Then, the activated Oads reacts with the CO molecule to form the CO2 molecule. The calculated activation energies of the reaction CO + Oads → CO2 on Al- and Ti-graphene are calculated to be 0.06 and 0.16 eV, which are lower than those on the traditional noble metal catalysts. Our results indicate that both Al- and Ti-graphene can be used as a potential catalyst for the low-temperature CO oxidation by N2O molecule.
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