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

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          Abstract

          <p id="d6916813e386">Combining high-throughput computation and experiment accelerates the discovery of photoelectrocatalysts for water oxidation and explains the origin of their functionality, establishing ternary metal vanadates as a prolific class of photoanode materials for generation of chemical fuels from sunlight. </p><p class="first" id="d6916813e389">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 <sub>4</sub> 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. </p>

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          Most cited references27

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          First-principles calculations of the electronic structure and spectra of strongly correlated systems: theLDA+Umethod

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            Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

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                Author and article information

                Journal
                Proceedings of the National Academy of Sciences
                Proc Natl Acad Sci USA
                Proceedings of the National Academy of Sciences
                0027-8424
                1091-6490
                March 21 2017
                March 21 2017
                : 114
                : 12
                : 3040-3043
                Article
                10.1073/pnas.1619940114
                5373381
                28265095
                93dc4e06-f8f7-4cad-8e06-eef395d4dfb9
                © 2017

                http://www.pnas.org/site/misc/userlicense.xhtml

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