An insight into geometries and catalytic applications of ceo2 from a dft outlook

Hussein A. Miran, Zainab N. Jaf, Mohammednoor Altarawneh, Zhong Tao Jiang

Research output: Contribution to journalReview articlepeer-review

14 Citations (Scopus)


Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2 ), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.

Original languageEnglish
Article number6485
Issue number21
Publication statusPublished - Nov 1 2021


  • Catalytic applications
  • Cerium oxide (CeO )
  • Density functional theory (DFT)
  • Fluorite structure
  • Oxygen vacancies
  • Surface stability

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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