@article{31682,
  author = {Qimin Yan and Jie Yu and Santosh K Suram and Lan Zhou and Aniketa Shinde and Paul F Newhouse and Wei Chen and Guo Li and Kristin A Persson and John M Gregoire and Jeffrey B Neaton},
  title = {Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment},
  abstract = {<p><span>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 VO</span><span>4</span><span>&nbsp;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.</span></p>},
  year = {2017},
  journal = {Proceedings of the National Academy of Sciences},
  volume = {114},
  pages = {3040 - 3043},
  month = {03/2017},
  issn = {0027-8424},
  doi = {10.1073/pnas.1619940114},
  language = {eng},
}