Orbital Physics of Perovskites for the Oxygen Evolution Reaction

Ryan Sharpe, Julen Munarriz, Tingbin Lim, Yunzhe Jiao, J. W. Niemantsverdriet, Victor Polo, Jose Gracia

Research output: Contribution to journalArticlepeer-review

16 Citations (SciVal)


The study of magnetic perovskite oxides has led to novel and very active compounds for O2 generation and other energy applications. Focusing on three different case studies, we summarise the bulk electronic and magnetic properties that initially serve to classify active perovskite catalysts for the oxygen evolution reaction (OER). Ab-initio calculations centred on the orbital physics of the electrons in the d-shell provide a unique insight into the complex interplay between spin dependent interactions versus selectivity and OER reactivity that occurs in these transition-metal oxides. We analyse how the spin, orbital and lattice degrees of freedom establish rational design principles for OER. We observe that itinerant magnetism serves as an indicator for highly active oxygen electro-catalysts. Optimum active sites individually have a net magnetic moment, giving rise to exchange interactions which are collectively ferromagnetic, indicative of spin dependent transport. In particular, optimum active sites for OER need to possess sufficient empty orthogonal orbitals, oriented towards the ligands, to preserve an incoming spin aligned electron flow. Calculations from first principles open up the possibility of anticipating materials with improved electro-catalytic properties, based on orbital engineering.

Original languageEnglish
Pages (from-to)267-275
Number of pages9
JournalTopics in Catalysis
Issue number3-4
Early online date29 Jan 2018
Publication statusPublished - 1 Apr 2018


  • Electrocatalysis
  • Exchange interactions
  • Orbital engineering
  • Orbital physics
  • Oxygen evolution reaction
  • Perovskites

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


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