Photocatalysts for CO2 Reduction: A Data-Driven Materials Discovery

Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI: https://doi.org/10.1038/s41467-019-08356-1 (2019)


Scientific Achievement

In the largest photocathode search to date, starting with 68,860 candidate materials, we identified 39 new photocathodes, which have never been experimentally tested before.

Significance and Impact

This computational discovery will accelerate the experimental synthesis, characterization, and testing of new photocathode materials.

Research Details

  • Used first-principles computation-based screening strategy to evaluate synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure with fuel synthesis

  • Applied the screening strategy to 45 photocathodes reported in the literature in order to highlight its scope and demonstrate its viability in identifying suitable, durable photocathodes.

Contact: kapersson@lbl.gov

Read More Research Highlights

Reprinted from Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI:  https://doi.org/10.1038/s41467-019-08356-1  (2019)   A schematic of photocatalytic reduction of CO2 to chemical  fuels. Light of sufficient energy can excite electrons across the  bandgap of a photocatalyst which can be used to drive the reaction of CO2  with hydrogen ions to several closely competing products. At a neutral  pH the potential required for converting to each product is noted. The  potential for H+/H2 at this pH is −4.03 eV with respect to the vacuum level.

Reprinted from Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI: https://doi.org/10.1038/s41467-019-08356-1 (2019)

A schematic of photocatalytic reduction of CO2 to chemical fuels. Light of sufficient energy can excite electrons across the bandgap of a photocatalyst which can be used to drive the reaction of CO2 with hydrogen ions to several closely competing products. At a neutral pH the potential required for converting to each product is noted. The potential for H+/H2 at this pH is −4.03 eV with respect to the vacuum level.

Reprinted from Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI:  https://doi.org/10.1038/s41467-019-08356-1  (2019)   The selection criteria, as well as the number of materials which satisfy  the criterion, are shown for each tier. Note that less than 5% of the  semiconductors from tier 2 make it through tier 3, highlighting that  very few semiconductors are water-stable at the reducing conditions  needed for CO2 reduction. The photocathode materials identified by the tiered computational screening include 9 materials previously reported as CO2 photocathodes, as well as a discovery of 39 new candidate photocathodes.

Reprinted from Singh, A., Montoya, J., Gregoire, J., Persson, K. Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery. Nature Communications, 10, 443, DOI: https://doi.org/10.1038/s41467-019-08356-1 (2019)

The selection criteria, as well as the number of materials which satisfy the criterion, are shown for each tier. Note that less than 5% of the semiconductors from tier 2 make it through tier 3, highlighting that very few semiconductors are water-stable at the reducing conditions needed for CO2 reduction. The photocathode materials identified by the tiered computational screening include 9 materials previously reported as CO2 photocathodes, as well as a discovery of 39 new candidate photocathodes.