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Title: Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

Abstract

Solar-driven oxygen evolution is a critical technology for renewably synthesizing hydrogen- and carbon-containing fuels in solar fuel generators. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. Motivated by the oxygen evolution competency of many Mn-based oxides, the existence of several Bi-containing ternary oxide photoanode materials, and the variety of known oxide materials combining these elements with Sm, we explore the Bi-Mn-Sm oxide system for new photoanodes. Through the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn 2O 5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi 3+ Mn 3+ Mn 4+O 5 phase, we identify electronic analogues to the well-known BiVO 4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Lastly, our suite of experimental and computational characterization indicates that BiMn 2O 5 is a complex oxide with the necessary optical and chemical properties to bemore » an efficient, stable solar fuel photoanode.« less

Authors:
 [1];  [2];  [2];  [1];  [1];  [1]; ORCiD logo [1];  [1];  [1];  [3];  [4];  [5]; ORCiD logo [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Kavli Energy NanoSciences Inst., Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1432233
Grant/Contract Number:  
AC02-05CH11231; SC0004993; AC02-76SF00515
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 23; Related Information: © 2017 American Chemical Society.; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY

Citation Formats

Newhouse, Paul F., Reyes-Lillo, Sebastian E., Li, Guo, Zhou, Lan, Shinde, Aniketa, Guevarra, Dan, Suram, Santosh K., Soedarmadji, Edwin, Richter, Matthias H., Qu, Xiaohui, Persson, Kristin, Neaton, Jeffrey B., and Gregoire, John M.. Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.7b03591.
Newhouse, Paul F., Reyes-Lillo, Sebastian E., Li, Guo, Zhou, Lan, Shinde, Aniketa, Guevarra, Dan, Suram, Santosh K., Soedarmadji, Edwin, Richter, Matthias H., Qu, Xiaohui, Persson, Kristin, Neaton, Jeffrey B., & Gregoire, John M.. Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode. United States. doi:10.1021/acs.chemmater.7b03591.
Newhouse, Paul F., Reyes-Lillo, Sebastian E., Li, Guo, Zhou, Lan, Shinde, Aniketa, Guevarra, Dan, Suram, Santosh K., Soedarmadji, Edwin, Richter, Matthias H., Qu, Xiaohui, Persson, Kristin, Neaton, Jeffrey B., and Gregoire, John M.. Mon . "Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode". United States. doi:10.1021/acs.chemmater.7b03591. https://www.osti.gov/servlets/purl/1432233.
@article{osti_1432233,
title = {Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode},
author = {Newhouse, Paul F. and Reyes-Lillo, Sebastian E. and Li, Guo and Zhou, Lan and Shinde, Aniketa and Guevarra, Dan and Suram, Santosh K. and Soedarmadji, Edwin and Richter, Matthias H. and Qu, Xiaohui and Persson, Kristin and Neaton, Jeffrey B. and Gregoire, John M.},
abstractNote = {Solar-driven oxygen evolution is a critical technology for renewably synthesizing hydrogen- and carbon-containing fuels in solar fuel generators. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. Motivated by the oxygen evolution competency of many Mn-based oxides, the existence of several Bi-containing ternary oxide photoanode materials, and the variety of known oxide materials combining these elements with Sm, we explore the Bi-Mn-Sm oxide system for new photoanodes. Through the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn2O5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi3+ Mn3+ Mn4+O5 phase, we identify electronic analogues to the well-known BiVO4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Lastly, our suite of experimental and computational characterization indicates that BiMn2O5 is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode.},
doi = {10.1021/acs.chemmater.7b03591},
journal = {Chemistry of Materials},
issn = {0897-4756},
number = 23,
volume = 29,
place = {United States},
year = {2017},
month = {11}
}

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