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

• Published in: Nature communications 2019-01, Vol.10 (1), p.443-443, Article 443
• Main Authors: Singh, Arunima K., Montoya, Joseph H., Gregoire, John M., Persson, Kristin A.
• Format: Article
• Language: English
• Subjects: 119/118; 639/301/299/890; 639/301/299/892; 639/4077/909/4101/4050; 639/638/563/606; Alcohols; Carbon dioxide; Chemical fuels; Corrosion resistance; Electrocatalysts; Electromagnetic absorption; Electronic structure; Energy; First principles; Fuels; Greenhouse effect; Greenhouse gases; Humanities and Social Sciences; Hydration; Laboratories; Materials selection; multidisciplinary; Organic chemistry; Photocatalysis; Photocathodes; Reduction; Renewable energy technologies; Science; Science & Technology - Other Topics; Science (multidisciplinary); Semiconductors; Simulation; Synthesis
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-019-08356-1

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. While the conversion of greenhouse CO 2 to chemical fuels offers a promising renewable energy technology, there is a dire need for new materials. Here, authors report the largest CO 2 photocathode search using a first-principles approach to identify both known and unreported candidate photocatalysts.