期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 114, 期 12, 页码 3040-3043出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1619940114
关键词
solar fuels materials; density-functional theory; high-throughput experiments; complex oxides; photocatalysis
资金
- Materials Project Predictive Modeling Center through the US Department of Energy (DOE), Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05CH11231]
- Office of Science of the US DOE [DE-AC02-05CH11231, DE-SC0004993]
- Office of Science, Office of Basic Energy Sciences, of the US DOE [DE-AC02-05CH11231]
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 photoanodematerials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery.
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