Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces

Matthew D. Krcha, Michael J. Janik

Research output: Contribution to journalReview articlepeer-review

30 Scopus citations


For CeO2 or M-doped CeO2 catalysts, reliable energetics associated with surface reactivity requires accurate representation of oxidized and reduced metal states. Density functional theory (DFT) is used extensively for metals and metal oxides; however, for strongly correlated electron materials, conventional DFT fails to predict both qualitative and quantitative properties. This is the result of a localized electron self-interaction error that is inherit to DFT. DFT+U has shown promise in correcting energetic errors due to the self-interaction error, however, its transferability across processes relevant to surface catalysis remains unclear. Hybrid functionals, such as HSE06, can also be used to correct this self-interaction error. These hybrid functionals are computationally intensive, and especially demanding for periodic surface slab models. This perspective details the challenges in representing the energetics of M-doped ceria catalyzed processes and examines using DFT extensions to model the localized electronic properties.

Original languageEnglish (US)
Pages (from-to)8-13
Number of pages6
JournalInternational Journal of Quantum Chemistry
Issue number1
StatePublished - Jan 5 2014

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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