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

  • Author(s): 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
  • et al.

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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.

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