A Caltech Library Service

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

Yan, Qimin and Yu, Jie and Suram, Santosh K. and Zhou, Lan and Shinde, Aniketa and Newhouse, Paul F. and Chen, Wei and Li, Guo and Persson, Kristin A. and Gregoire, John M. and Neaton, Jeffrey B. (2017) Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. Proceedings of the National Academy of Sciences of the United States of America, 114 (12). pp. 3040-3043. ISSN 0027-8424. PMCID PMC5373381. doi:10.1073/pnas.1619940114.

[img] PDF - Published Version
See Usage Policy.

[img] PDF - Supplemental Material
See Usage Policy.


Use this Persistent URL to link to this item:


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_4 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.

Item Type:Article
Related URLs:
URLURL TypeDescription ItemSupporting Information CentralArticle
Suram, Santosh K.0000-0001-8170-2685
Zhou, Lan0000-0002-7052-266X
Shinde, Aniketa0000-0003-2386-3848
Newhouse, Paul F.0000-0003-2032-3010
Persson, Kristin A.0000-0003-2495-5509
Gregoire, John M.0000-0002-2863-5265
Neaton, Jeffrey B.0000-0001-7585-6135
Additional Information:© 2017 National Academy of Sciences. Approved February 6, 2017; received for review December 4, 2016; published online before print March 6, 2017. The authors thank Anubhav Jain and Joel Haber for helpful discussions. Computational work was supported by the Materials Project Predictive Modeling Center through the US Department of Energy (DOE), Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02–05CH11231. Experimental work was performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the US DOE (Award DE-SC0004993). Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the US DOE under Contract DE-AC02–05CH11231. Computational resources were also provided by the DOE through the National Energy Supercomputing Center, a DOE Office of Science User Facility supported by the Office of Science of the US DOE under Contract DE-AC02-05CH11231.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02–05CH11231
Department of Energy (DOE)DE-SC0004993
Subject Keywords:Solar Fuels Materials; Density-functional Theory; High-throughput Experiments; Complex Oxides; Photocatalysis
Issue or Number:12
PubMed Central ID:PMC5373381
Record Number:CaltechAUTHORS:20170306-150101767
Persistent URL:
Official Citation:Qimin Yan, Jie Yu, Santosh K. Suram, Lan Zhou, Aniketa Shinde, Paul F. Newhouse, Wei Chen, Guo Li, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment PNAS 2017 114 (12) 3040-3043; published ahead of print March 6, 2017, doi:10.1073/pnas.1619940114
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:74807
Deposited By: Melissa Ray
Deposited On:07 Mar 2017 00:01
Last Modified:29 Mar 2022 16:17

Repository Staff Only: item control page