%0 Journal Article %A Qimin Yan %A Jie Yu %A Santosh K Suram %A Lan Zhou %A Aniketa Shinde %A Paul F Newhouse %A Wei Chen %A Guo Li %A Kristin A Persson %A John M Gregoire %A Jeffrey B Neaton %B Proceedings of the National Academy of Sciences %D 2017 %G eng %N 12 %P 3040 - 3043 %R 10.1073/pnas.1619940114 %T Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment %V 114 %8 03/2017 %! Proc Natl Acad Sci USA %X

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.