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.
N1 - Funding Information:
This work was primarily funded by the Joint Center for Artificial Photosynthesis, a US Department of Energy (DOE) Energy Innovation Hub, supported through the Office of Science of the DOE under Award Number DE-SC0004993. Computational work was additionally supported by the Materials Project Program (Grant No. KC23MP) through the DOE Office of Basic Energy Sciences, Materials Sciences, and Engineering Division, under Contract DE-AC02-05CH11231. Computational resources were provided by the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the DOE under Contract No. DE-AC02-05CH11231. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. This work used XSEDE’s Stampede2 at the Texas Advanced Computing Center through allocation #TG-DMR150006.
Publisher Copyright:
© 2019, The Author(s).
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.
UR - http://www.scopus.com/inward/record.url?scp=85060539389&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85060539389&partnerID=8YFLogxK
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 -
