Robust and synthesizable photocatalysts for CO<sub>2</sub> reduction: a data-driven materials discovery.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 30683857.
- Also identified by DOI 10.1038/s41467-019-08356-1 and PMC identifier 6347635.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
The photocatalytic conversion of the greenhouse gas CO<sub>2</sub> 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<sub>2</sub> reduction electrocatalysts, nonetheless, materials discovery is needed to enable economically viable, industrial-scale CO<sub>2</sub> reduction. We report here the largest CO<sub>2</sub> 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<sub>2</sub> 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<sub>2</sub> reduction, and the remaining 43 materials are discoveries from our pipeline that merit further investigation.