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Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments

Shinde, Aniketa and Suram, Santosh K. and Yan, Qimin and Zhou, Lan and Singh, Arunima K. and Yu, Jie and Persson, Kristin A. and Neaton, Jeffrey B. and Gregoire, John M. (2017) Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments. ACS Energy Letters, 2 (10). pp. 2307-2312. ISSN 2380-8195. https://resolver.caltech.edu/CaltechAUTHORS:20170914-131954119

[img] PDF (Experimental details for physical vapor deposition (Table S1); calculated above-Pourbaix-hull energies (ΔGpbx) for 31 phases (Table S2); illumination sources for photoelectrochemistry (Table S3); composition-photoactivity-phase maps (Figure S1); XRD...) - Supplemental Material
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Abstract

The solar photoelectrochemical generation of hydrogen and carbon-containing fuels comprises a critical energy technology for establishing sustainable energy resources. The photoanode, which is responsible for solar-driven oxygen evolution, has persistently limited technology advancement due to the lack of materials that exhibit both the requisite electronic properties and operational stability. Efforts to extend the lifetime of solar fuel devices increasingly focus on mitigating corrosion in the highly oxidizing oxygen evolution environment, motivating our development of a photoanode discovery pipeline that combines electronic structure calculations, Pourbaix stability screening, and high-throughput experiments. By applying the pipeline to ternary metal oxides containing manganese, we identify a promising class of corrosion-resistant materials and discover five oxygen evolution photoanodes, including the first demonstration of photoelectrocatalysis with Mn-based ternary oxides and the introduction of alkaline earth manganates as promising photoanodes for establishing a durable solar fuels technology.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acsenergylett.7b00607DOIArticle
http://pubs.acs.org/doi/abs/10.1021/acsenergylett.7b00607PublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/acsenergylett.7b00607PublisherSupporting Information
ORCID:
AuthorORCID
Shinde, Aniketa0000-0003-2386-3848
Suram, Santosh K.0000-0001-8170-2685
Singh, Arunima K.0000-0002-7212-6310
Gregoire, John M.0000-0002-2863-5265
Additional Information:© 2017 American Chemical Society. Received: July 10, 2017; Accepted: September 7, 2017; Published: September 7, 2017. This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. Computational work was additionally supported by the Materials Project (Grant No. EDCBEE) through the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02-05CH11231. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. DOE under Contract DE-AC02-05CH11231. Computational resources were also provided by the DOE through the National Energy Supercomputing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. DOE under Contract DE-AC02-05CH11231. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The authors declare no competing financial interest.
Group:JCAP
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Department of Energy (DOE)DE-AC02-05CH11231
Department of Energy (DOE)DE-AC02-76SF00515
Issue or Number:10
Record Number:CaltechAUTHORS:20170914-131954119
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170914-131954119
Official Citation:Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments Aniketa Shinde, Santosh K. Suram, Qimin Yan, Lan Zhou, Arunima K. Singh, Jie Yu, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire ACS Energy Letters 2017 2 (10), 2307-2312 DOI: 10.1021/acsenergylett.7b00607
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:81445
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:14 Sep 2017 21:56
Last Modified:03 Oct 2019 18:42

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