Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
Date Published |
03/2017
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Publication Type | Journal Article
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Authors | |
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DOI |
10.1073/pnas.1619940114
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Abstract |
The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. 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 photoanode materials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory–experiment pipeline as a prolific approach to materials discovery. |
Journal |
Proceedings of the National Academy of Sciences
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Volume |
114
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Year of Publication |
2017
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Issue |
12
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Pagination |
3040 - 3043
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ISSN Number |
0027-8424
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Short Title |
Proc Natl Acad Sci USA
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Refereed Designation |
Refereed
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Organizations | |
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