Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.
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.
['Yan|Qimin|Q|', 'Yu|Jie|J|', 'Suram|Santosh K|SK|', 'Zhou|Lan|L|', 'Shinde|Aniketa|A|', 'Newhouse|Paul F|PF|', 'Chen|Wei|W|', 'Li|Guo|G|', 'Persson|Kristin A|KA|', 'Gregoire|John M|JM|', 'Neaton|Jeffrey B|JB|']
complex oxides density-functional theory high-throughput experiments photocatalysis solar fuels materials