Robust and synthesizable photocatalysts for CO 2 reduction: a data-driven materials discovery

Arunima K. Singh, Joseph H. Montoya, John M. Gregoire, Kristin A. Persson

Research output: Contribution to journalArticlepeer-review

121 Scopus citations


The photocatalytic conversion of the greenhouse gas CO 2 to chemical fuels such as hydrocarbons and alcohols continues to be a promising technology for renewable generation of energy. Major advancements have been made in improving the efficiencies and product selectiveness of currently known CO 2 reduction electrocatalysts, nonetheless, materials discovery is needed to enable economically viable, industrial-scale CO 2 reduction. We report here the largest CO 2 photocathode search to date, starting with 68860 candidate materials, using a rational first-principles computation-based screening strategy to evaluate synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure with fuel synthesis. The results confirm the observation of the literature that few materials meet the stringent CO 2 photocathode requirements, with only 52 materials meeting all requirements. The results are well validated with respect to the literature, with 9 of these materials having been studied for CO 2 reduction, and the remaining 43 materials are discoveries from our pipeline that merit further investigation.

Original languageEnglish (US)
Article number443
JournalNature communications
Issue number1
StatePublished - Dec 1 2019
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • General Biochemistry, Genetics and Molecular Biology
  • General Physics and Astronomy


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