High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

Antoine A. Emery, James E. Saal, Scott Kirklin, Vinay I. Hegde, Chris Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

112 Scopus citations


The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO3 and BiVO3, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A-B-O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a compound as it reduces the number of potential candidates from 5,329 to 383. Finally, our large data set of compounds containing stabilites, oxidation states, and ionic sizes allowed us to revisit the structural maps for perovskites by showing stable and unstable compounds simultaneously.

Original languageEnglish (US)
Pages (from-to)5621-5634
Number of pages14
JournalChemistry of Materials
Issue number16
StatePublished - Aug 23 2016

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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