title: Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.
abstract: 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 VO4structural 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.
authors.affiliation: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; qiminyan@temple.edu gregoire@caltech.edu jbneaton@berkeley.edu.|Department of Physics, University of California, Berkeley, CA 94720.
authors.forename: Qimin
authors.initials: Q
authors.lastname: Yan
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125.|Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.|Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
authors.forename: Jie
authors.initials: J
authors.lastname: Yu
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125.
authors.forename: Santosh K
authors.initials: SK
authors.lastname: Suram
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125.
authors.forename: Lan
authors.initials: L
authors.lastname: Zhou
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125.
authors.forename: Aniketa
authors.initials: A
authors.lastname: Shinde
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125.
authors.forename: Paul F
authors.initials: PF
authors.lastname: Newhouse
authors.affiliation: Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.affiliation: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.|Department of Physics, University of California, Berkeley, CA 94720.|Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
authors.forename: Guo
authors.initials: G
authors.lastname: Li
authors.affiliation: Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.|Department of Materials Science and Engineering, University of California, Berkeley, CA 94720.
authors.forename: Kristin A
authors.initials: KA
authors.lastname: Persson
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125; qiminyan@temple.edu gregoire@caltech.edu jbneaton@berkeley.edu.
authors.forename: John M
authors.initials: JM
authors.lastname: Gregoire
authors.affiliation: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; qiminyan@temple.edu gregoire@caltech.edu jbneaton@berkeley.edu.|Department of Physics, University of California, Berkeley, CA 94720.|Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.|Kavli Energy NanoSciences Institute at Berkeley, Berkeley, CA 94720.
authors.forename: Jeffrey B
authors.initials: JB
authors.lastname: Neaton
keywords: complex oxides; density-functional theory; high-throughput experiments; photocatalysis; solar fuels materials