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 journalArticle

11 Citations (Scopus)

Abstract

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
Volume10
Issue number1
DOIs
StatePublished - Dec 1 2019
Externally publishedYes

Fingerprint

Carbon Monoxide
Photocatalysts
photocathodes
chemical fuels
requirements
Photocathodes
electrocatalysts
greenhouses
electromagnetic absorption
corrosion resistance
compatibility
alcohols
screening
hydrocarbons
Renewable Energy
electronic structure
Corrosion
Electrocatalysts
synthesis
products

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Robust and synthesizable photocatalysts for CO 2 reduction : a data-driven materials discovery. / Singh, Arunima K.; Montoya, Joseph H.; Gregoire, John M.; Persson, Kristin A.

In: Nature communications, Vol. 10, No. 1, 443, 01.12.2019.

Research output: Contribution to journalArticle

Singh, Arunima K. ; Montoya, Joseph H. ; Gregoire, John M. ; Persson, Kristin A. / Robust and synthesizable photocatalysts for CO 2 reduction : a data-driven materials discovery. In: Nature communications. 2019 ; Vol. 10, No. 1.
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