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Title: Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Abstract

The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Here, using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO4 structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishes ternary metal vanadates as a prolific class of photoanodematerials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery.

Authors:
; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1345845
Alternate Identifier(s):
OSTI ID: 1409431
Grant/Contract Number:  
AC02-05CH11231; SC0004993
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 114 Journal Issue: 12; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; photocatalysis; solar fuels materials; density-functional theory; high-throughput experiments; complex oxides

Citation Formats

Yan, Qimin, Yu, Jie, Suram, Santosh K., Zhou, Lan, Shinde, Aniketa, Newhouse, Paul F., Chen, Wei, Li, Guo, Persson, Kristin A., Gregoire, John M., and Neaton, Jeffrey B. Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. United States: N. p., 2017. Web. doi:10.1073/pnas.1619940114.
Yan, Qimin, Yu, Jie, Suram, Santosh K., Zhou, Lan, Shinde, Aniketa, Newhouse, Paul F., Chen, Wei, Li, Guo, Persson, Kristin A., Gregoire, John M., & Neaton, Jeffrey B. Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. United States. doi:10.1073/pnas.1619940114.
Yan, Qimin, Yu, Jie, Suram, Santosh K., Zhou, Lan, Shinde, Aniketa, Newhouse, Paul F., Chen, Wei, Li, Guo, Persson, Kristin A., Gregoire, John M., and Neaton, Jeffrey B. Mon . "Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment". United States. doi:10.1073/pnas.1619940114.
@article{osti_1345845,
title = {Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment},
author = {Yan, Qimin and Yu, Jie and Suram, Santosh K. and Zhou, Lan and Shinde, Aniketa and Newhouse, Paul F. and Chen, Wei and Li, Guo and Persson, Kristin A. and Gregoire, John M. and Neaton, Jeffrey B.},
abstractNote = {The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Here, using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO4 structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishes ternary metal vanadates as a prolific class of photoanodematerials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery.},
doi = {10.1073/pnas.1619940114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 12,
volume = 114,
place = {United States},
year = {2017},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1073/pnas.1619940114

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Cited by: 6 works
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