Abstract
Rhodium has been proved to possess unique reactivity to convert NOx into N2 with high conversion efficiency and selectivity. In this study, we have carried out DFT calculations on the reaction mechanism in the reduction of NO by CO on the surface of the Rh7+ cluster. The calculated results suggest that the reaction proceeds via three steps. First, the NO and CO are adsorbed on the Rh7+ cluster, then the adsorbed NO decomposes to N and O atoms. The O atom reacts with the adsorbed CO leading to the formation of CO2 molecule. Second, another NO is adsorbed on the rhodium cluster and decomposes to N and O atoms, then the two N atoms couple with each other to yield N2 molecule. Finally, the second CO can be adsorbed on the Rh1 or Rh7 atom of the Rh7+ cluster and oxidized to CO2 molecule. On the basis of present calculations from gas-phase Gibbs free energy profiles, the reaction path related to CO adsorption on the Rh7 atom is energetically more favorable. The second adsorbed NO generating N and O atoms in the...
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