Robust and synthesizable photocatalysts for CO₂ reduction: a data-driven materials discovery

The photocatalytic conversion of the greenhouse gas CO₂ 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 CO₂ reduction electrocatalysts, nonetheless, materials discovery is needed to enable economically viable, industrial-scale CO₂ reduction. We report here the largest CO₂ 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 CO₂ 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 CO₂ reduction, and the remaining 43 materials are discoveries from our pipeline that merit further investigation.