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)
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.
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.