Amorphous Surface PdO X and Its Activity toward Methane Combustion

Rhys J. Bunting, Xiran Cheng, Jillian Thompson, P. Hu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


Palladium oxide surface structures with different oxygen stoichiometries, that were searched for by particle swarm optimization, are investigated for their methane combustion activity. Three distinct surface phases were identified: Chemisorbed oxygen, PdOX surface oxide, and bulklike PdO supported on a palladium surface. The PdOX surface oxides are found to be the most interesting, composed of metal Pd patches and PdO patches, with a distinct oxide interphase between these patches. Through DFT calculations, a PdOX surface is heat-mapped for methane C-H activation barriers. Pd metal patches are found to be the most active sites and PdO patches the least active. A total combustion of methane pathway is calculated on the Pd patch, the PdO patch, and the interphase between these patches on the generated PdOX surface. These results are compared to the pathway on a Pd(111) surface. Dehydrogenation steps are found to be favored on Pd patches, while oxidation steps are favored on PdO patches. It is demonstrated that the most active palladium surface for methane combustion contains both metal and oxide phases.

Original languageEnglish
Pages (from-to)10317-10323
JournalACS Catalysis
Issue number11
Early online date04 Oct 2019
Publication statusPublished - 01 Nov 2019


  • combustion
  • DFT
  • methane
  • oxide
  • palladium

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


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