Singh, Arunima K. and Montoya, Joseph H. and Gregoire, John M. and Persson, Kristin A. (2019) Robust and synthesizable photocatalysts for CO₂ reduction: a data-driven materials discovery. Nature Communications, 10 . Art. No. 443. ISSN 2041-1723. PMCID PMC6347635. doi:10.1038/s41467-019-08356-1. https://resolver.caltech.edu/CaltechAUTHORS:20190129-080508688
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Abstract
The photocatalytic conversion of the greenhouse gas CO₂ 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 CO₂ reduction electrocatalysts, nonetheless, materials discovery is needed to enable economically viable, industrial-scale CO₂ reduction. We report here the largest CO₂ 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 CO₂ 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 CO₂ reduction, and the remaining 43 materials are discoveries from our pipeline that merit further investigation.
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| Alternate Title: | Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery | ||||||||||||||
| Additional Information: | © 2019 The Author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. Received 17 July 2018; Accepted 03 January 2019; Published 25 January 2019. 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. Data availability: The data that support the results within this paper and other findings of this study are available at https://materialsproject.org/#search/materials, the supplementary information and from the corresponding author upon reasonable request. Author Contributions: A.K.S. and K.A.P. conceptualized the project. A.K.S. developed the methodology, performed the simulations, conducted the data analysis reported in this paper and wrote the original draft. J.H.M. helped automate electronic structure simulations. All authors participated in design of the tiered screening pipeline and manuscript editing. K.A.P. and J.M.G. acquired funding for the work and supervised the research reported in the paper. The authors declare no competing interests. | ||||||||||||||
| Group: | JCAP | ||||||||||||||
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| Subject Keywords: | Artificial photosynthesis; Computational chemistry; Corrosion; Photocatalysis | ||||||||||||||
| PubMed Central ID: | PMC6347635 | ||||||||||||||
| DOI: | 10.1038/s41467-019-08356-1 | ||||||||||||||
| Record Number: | CaltechAUTHORS:20190129-080508688 | ||||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20190129-080508688 | ||||||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||||
| ID Code: | 92507 | ||||||||||||||
| Collection: | CaltechAUTHORS | ||||||||||||||
| Deposited By: | Tony Diaz | ||||||||||||||
| Deposited On: | 29 Jan 2019 16:13 | ||||||||||||||
| Last Modified: | 01 Mar 2022 23:44 |
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