文章基本信息

标题：Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
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作者：Qimin Yan ; Jie Yu ; Santosh K. Suram 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2017
卷号：114
期号：12
页码：3040-3043
DOI：10.1073/pnas.1619940114
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：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.
关键词：solar fuels materials ; density-functional theory ; high-throughput experiments ; complex oxides ; photocatalysis