A DFT+ U computational study on stoichiometric and oxygen deficient M-CeO2 systems (M= Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)

YongMan Choi, M Scott, T Söhnel, Hicham Idriss

Research output: Contribution to journalArticle

15 Scopus citations
Original languageEnglish
Pages (from-to)22588-22599
Number of pages12
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number41
DOIs
StatePublished - 2014

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • LOW-INDEX SURFACES
  • ELECTRONIC-STRUCTURE
  • HYDROGEN-PRODUCTION
  • CEO2 SURFACES
  • ADSORPTION
  • ETHANOL
  • WATER
  • CEO2(111)
  • LOCALIZATION

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