Is oxygen diffusion faster in bulk ceo2 or on a (111)-ceo2 surface? a theoretical study

Aditya Wibawa Sakti, Chien Pin Chou, Yoshifumi Nishimura, Hiromi Nakai*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Ceria (CeO2) is a promising metal-oxide support that is used in three-way catalysis (TWC). The activity of ceria-supported TWC depends on the location and concentration of oxygen vacancies. Oxygen diffusion can occur once the oxygen vacancy is created, and it leads to enhanced catalytic activity. In this study, the density-functional tight-binding method was used to estimate the free-energy barriers of oxygen diffusion in bulk CeO2 and on a (111)-CeO2 surface. The reconstructed freeenergy surfaces from metadynamics sampling show that the diffusion in the bulk CeO2 is faster than that on the (111)-CeO2 surface, with activation barriers of 7.4 and 31.6 kcal/mol, respectively.

Original languageEnglish
Pages (from-to)568-571
Number of pages4
JournalChemistry Letters
Volume50
Issue number4
DOIs
Publication statusPublished - 2021 Apr

Keywords

  • Metadynamics
  • Oxygen diffusion
  • Three-way catalyst

ASJC Scopus subject areas

  • Chemistry(all)

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