Abstract
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.
| Original language | English (US) |
|---|---|
| Article number | 443 |
| Journal | Nature communications |
| Volume | 10 |
| Issue number | 1 |
| DOIs | |
| State | Published - Dec 1 2019 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Chemistry(all)
- Biochemistry, Genetics and Molecular Biology(all)
- Physics and Astronomy(all)
Cite this
Robust and synthesizable photocatalysts for CO 2 reduction : a data-driven materials discovery. / Singh, Arunima K.; Montoya, Joseph H.; Gregoire, John M.; Persson, Kristin A.
In: Nature communications, Vol. 10, No. 1, 443, 01.12.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Robust and synthesizable photocatalysts for CO 2 reduction
T2 - a data-driven materials discovery
AU - Singh, Arunima K.
AU - Montoya, Joseph H.
AU - Gregoire, John M.
AU - Persson, Kristin A.
PY - 2019/12/1
Y1 - 2019/12/1
N2 - 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.
AB - 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.
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U2 - 10.1038/s41467-019-08356-1
DO - 10.1038/s41467-019-08356-1
M3 - Article
C2 - 30683857
AN - SCOPUS:85060539389
VL - 10
JO - Nature Communications
JF - Nature Communications
SN - 2041-1723
IS - 1
M1 - 443
ER -