TY - JOUR AU - Qimin Yan AU - Jie Yu AU - Santosh K Suram AU - Lan Zhou AU - Aniketa Shinde AU - Paul F Newhouse AU - Wei Chen AU - Guo Li AU - Kristin A Persson AU - John M Gregoire AU - Jeffrey B Neaton AB -

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.

BT - Proceedings of the National Academy of Sciences DA - 03/2017 DO - 10.1073/pnas.1619940114 IS - 12 LA - eng N2 -

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.

PY - 2017 SP - 3040 EP - 3043 ST - Proc Natl Acad Sci USA T2 - Proceedings of the National Academy of Sciences TI - Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment VL - 114 SN - 0027-8424 ER -