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

doi:10.1021/acsenergylett.7b00607

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

Abstract

© 2017 American Chemical Society. 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.

Authors:

Shinde, Aniketa ^[1];

^[1]; Yan, Qimin ^[2]; Zhou, Lan ^[1]; Singh, Arunima K. ^[3]; Yu, Jie ^[4]; Persson, Kristin A. ^[5]; Neaton, Jeffrey B. ^[6];

^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Temple Univ., Philadelphia, PA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis (JCAP)
California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP); Temple Univ., Philadelphia, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division and Joint Center for Artificial Photosynthesis (JCAP)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry and Joint Center for Artificial Photosynthesis (JCAP); Univ. of California, Berkeley, CA (United States). Kavli Energy NanoSciences Inst. and Dept. of Physics

Publication Date:: 2017-09-07

Research Org.:: California Institute of Technology (CalTech), Pasadena, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Contributing Org.:: SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)

OSTI Identifier:: 1468640

Alternate Identifier(s):: OSTI ID: 1476554

Grant/Contract Number:: SC0004993; EDCBEE; AC02-05CH11231; AC02-76SF00515

Resource Type:: Accepted Manuscript

Journal Name:: ACS Energy Letters

Additional Journal Information:: Journal Volume: 2; Journal Issue: 10; Journal ID: ISSN 2380-8195

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 10 SYNTHETIC FUELS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Shinde, Aniketa, Suram, Santosh K., Yan, Qimin, Zhou, Lan, Singh, Arunima K., Yu, Jie, Persson, Kristin A., Neaton, Jeffrey B., and Gregoire, John M. Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments.  United States: N. p., 2017. 
        Web.  doi:10.1021/acsenergylett.7b00607.

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                    Shinde, Aniketa, Suram, Santosh K., Yan, Qimin, Zhou, Lan, Singh, Arunima K., Yu, Jie, Persson, Kristin A., Neaton, Jeffrey B., & Gregoire, John M. Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments.  United States.  doi:https://doi.org/10.1021/acsenergylett.7b00607

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                    Shinde, Aniketa, Suram, Santosh K., Yan, Qimin, Zhou, Lan, Singh, Arunima K., Yu, Jie, Persson, Kristin A., Neaton, Jeffrey B., and Gregoire, John M. Thu .  
        "Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments".  United States.  doi:https://doi.org/10.1021/acsenergylett.7b00607.  https://www.osti.gov/servlets/purl/1468640.

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@article{osti_1468640,

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

  author       = {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.},

  abstractNote = {© 2017 American Chemical Society. 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.},

  doi          = {10.1021/acsenergylett.7b00607},

  journal      = {ACS Energy Letters},

  number       = 10,

  volume       = 2,

  place        = {United States},

  year         = {2017},

  month        = {9}

}

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Journal Article:

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DOI: https://doi.org/10.1021/acsenergylett.7b00607

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Cited by: 10 works

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Figures / Tables:

Figure 1: Tiered screening pipeline for accelerated discovery of solar fuels photoanodes. The number of compounds (bold) and screening criteria used in this study for the seven-tier pipeline that integrates database mining (gray), high throughput computational screening (blue), and high throughput experimental screening (yellow).

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Works referencing / citing this record:

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DOI: 10.1039/c7cc08002f

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

Abstract

Citation Formats

Figures / Tables:

Functional mapping reveals mechanistic clusters for OER catalysis across (Cu–Mn–Ta–Co–Sn–Fe)O x composition and pH space journal, January 2019

Functional mapping reveals mechanistic clusters for OER catalysis across (Cu–Mn–Ta–Co–Sn–Fe)O x composition and pH space journal, January 2019

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stk : A python toolkit for supramolecular assembly journal, June 2018

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery journal, January 2019

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes journal, January 2018

Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments journal, January 2019

Data-driven material discovery for photocatalysis: a short review journal, July 2018

Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management journal, June 2019

Functional mapping reveals mechanistic clusters for OER catalysis across (Cu–Mn–Ta–Co–Sn–Fe)O _x composition and pH space
journal, January 2019

Functional mapping reveals mechanistic clusters for OER catalysis across (Cu–Mn–Ta–Co–Sn–Fe)O _x composition and pH space
journal, January 2019

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stk : A python toolkit for supramolecular assembly
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journal, July 2018

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