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

Date Published
03/2017
Publication Type
Journal Article
Authors
DOI
10.1073/pnas.1619940114
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
Volume
114
Year of Publication
2017
Issue
12
Pagination
3040 - 3043
ISSN Number
0027-8424
Short Title
Proc Natl Acad Sci USA
Refereed Designation
Refereed
Organizations
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