Modelling of NO Reduction on CeO2-Supported Pt and Pd Nanoclusters

The reduction mechanism of NO to N-2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) is analyzed using density functional theory. Different NO decomposition and N-2 formation pathways are evaluated, and the thermodynamically preferable paths are identified. The energy barrier of NO decomposition on Pt/CeO2 indicates that the rate of reaction via metallic cluster sites and the ceria oxygen vacancies are comparable. In contrast, the cluster metallic sites of the Pd/CeO2 induce a lower energy barrier of NO decomposition relative to the oxygen CeO2 vacancy sites. The N-2 formation on the Pt/CeO2 preferentially occurs via the N-N association, whereas the N2O deoxidation is energetically preferred on the Pd/CeO2.

Automated summary

The reduction mechanism of NO to N-2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) was analyzed using density functional theory. Different pathways for NO decomposition and N-2 formation were evaluated, and the thermodynamically preferable paths were identified. The energy barrier of NO decomposition on Pt/CeO2 suggests comparable reactivity via metallic cluster sites and ceria oxygen vacancies, while Pd/CeO2 exhibited lower energy barriers for NO decomposition at the cluster metallic sites compared to the oxygen CeO2 vacancy sites. N-2 formation on Pt/CeO2 occurred preferentially through N-N association, whereas N2O deoxidation was energetically preferred on Pd/CeO2.