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

Zuo Li, Mohamed N. Marei, Assaad R. Masri, Alejandro Montoya

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish (US)
Pages (from-to)1-12
Number of pages12
JournalCombustion science and technology
StatePublished - Jul 27 2023
Externally publishedYes

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • General Physics and Astronomy
  • General Chemical Engineering
  • General Chemistry
  • Fuel Technology


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