Relating catalytic activity of d0 semiconducting metal oxides to the fermi level position

Navaneetha K. Nandakumar, Edmund G. Seebauer

Research output: Contribution to journalArticlepeer-review


The catalytic activity of semiconducting transition metal oxides varies with the addition of dopants. To deconvolute the chemical and electronic effects of dopants and to control the electronic effects with precision, models are needed that relate the Fermi level position to reaction rate. The present work develops such a model for oxides of transition metals in groups IV, V, and VI of the periodic table whose cations have a d0 configuration. The model employs a series of semiempirical relations that connect the surface Fermi level of the solid to its activity through the point of zero charge and overall Hammett acidity. The effects of successful p-doping on reaction rate are predicted to be quite large, especially for reactions exhibiting strong ionicity.

Original languageEnglish (US)
Pages (from-to)6873-6881
Number of pages9
JournalJournal of Physical Chemistry C
Issue number13
StatePublished - Apr 3 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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