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

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