Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites

Jong Suk Yoo, Xi Rong, Yusu Liu, Alexie M. Kolpak

Research output: Contribution to journalArticlepeer-review

347 Scopus citations

Abstract

This study demonstrates the importance of considering lattice oxygen participation in understanding trends in the oxygen evolution reaction (OER) on ABO3 (A = lanthanum or strontium, B = transition metal) perovskites. Using density functional theory, we show that the lattice oxygen mechanism (LOM) can lead to higher OER activity than the conventional adsorbate evolving mechanism (AEM) by minimizing the thermodynamically required overpotential. We also show that the OER activity volcano for AEM is universal for all perovskites, whereas that for LOM depends on the identity of the A cation in ABO3. This explains experimental observations that perovskites such as Pr0.5Ba0.5CoO3-δ and SrCoO3-δ show higher OER activities than the conventionally predicted optimum compounds such as LaNiO3 and SrCoO3. Furthermore, we show that LOM is preferred to AEM in achieving bifunctional catalysts capable of promoting both OER and ORR. Using our overall activity volcano, we finally suggest several candidate materials that are predicted to be highly active for OER via LOM.

Original languageEnglish
Pages (from-to)4628-4636
Number of pages9
JournalACS Catalysis
Volume8
Issue number5
DOIs
StatePublished - 4 May 2018

Keywords

  • activity volcano
  • density functional theory
  • lattice oxygen
  • oxygen evolution
  • perovskite
  • reaction mechanism

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