A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation

Hai-Feng Wang, Xue-Qing Gong, Yang-Long Guo, Yun Guo, Guan Zhong Lu*, P. Hu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

90 Citations (Scopus)

Abstract

Using density functional theory with the inclusion of on-site Coulomb Correction, the O vacancy formation energies of CexZr1-xO2 solid solutions with a series of Ce/Zr ratios are calculated, and a model to understand the results is proposed. It consists of electrostatic and structural relaxation terms, and the latter is found to play a vital role in affecting the O vacancy formation energies. Using this model, several long-standing questions in the field, such as why ceria with 50% ZrO2 usually exhibit the best oxygen storage capacity, can be explained. Some implications of the new interpretation are also discussed.

Original languageEnglish
Pages (from-to)10229-10232
Number of pages4
JournalJournal of Physical Chemistry C
Volume113
Issue number23
DOIs
Publication statusPublished - 11 Jun 2009

Keywords

  • CEO2-ZRO2 SOLID-SOLUTIONS
  • LOW-INDEX SURFACES
  • ELECTRONIC-STRUCTURE
  • STORAGE CAPACITY
  • CERIA
  • REDUCTION
  • OXIDES
  • TRANSITION
  • CE1-XZRXO2
  • SIMULATION

Fingerprint

Dive into the research topics of 'A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation'. Together they form a unique fingerprint.

Cite this