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Research Article

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

, ORCID Icon, & ORCID Icon
Pages 3414-3425 | Received 07 May 2023, Accepted 21 May 2023, Published online: 27 Jul 2023
 

ABSTRACT

The reduction mechanism of NO to N2 on CeO2-supported Pt and Pd nanoclusters (Pt/CeO2 and Pd/CeO2) is analyzed using density functional theory. Different NO decomposition and N2 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 N2 formation on the Pt/CeO2 preferentially occurs via the N–N association, whereas the N2O deoxidation is energetically preferred on the Pd/CeO2.

Acknowledgements

The research reported in this work was funded by the Office of Sponsored Research at King Abdullah University of Science and Technology (KAUST) under the Competitive Research Grant OSR-CRG2018-3042.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The work was supported by the King Abdullah University of Science and Technology [OSR-CRG2018-3042].