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John Gregoire1 Aniketa Shinde1 Lan Zhou1 Santosh Suram1 Paul Newhouse1 Qimin Yan3 Jie Yu3 Arunima Singh2 Kristin Persson2 Jeffrey Neaton2

1, California Inst of Technology, Pasadena, California, United States
3, Temple University, Philadelphia, California, United States
2, Lawrence Berkeley National Laboratory, Berkeley, California, United States

The solar photoelectrochemical generation of hydrogen and carbon-containing fuels comprises a critical energy technology for establishing sustainable energy resources. The limited number of known photoelectrocatalytic materials with a visible band gap poses a substantial materials discovery challenge that has not been sufficiently addressed by either experimental or computational campaigns. By evaluating the suite of theory and experiment screening techniques for identifying photoanode materials, choosing the techniques that provide robust and complimentary screening, and integrating these techniques into a multi-tiered screening pipeline, we have identified not only a variety of new photoanodes but also trends in their underlying electronic structure and thermodynamic stability that yield new design mechanisms. In total, 17 ternary oxides in the composition systems M-V-O where M = Cr, Fe, Co, Ni, Ag, Bi and M-Mn-O where M = Sr, Mg, Ni, Ba, Ca have been identified as photoelectrocatalysts for the oxygen evolution reaction with band gap below 2.6 eV, comprising the largest collection of discovered materials by combined theory-experiment pipelines in any domain and indicating that the collection of photoanode materials may be much broader than suggested by the historical literature.

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