skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Proceedings of the National Academy of Sciences of the United States of America
 [1];  [2];  [3];  [3];  [3];  [3];  [4];  [5];  [6];  [3];  [7]
  1. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Department of Physics, University of California, Berkeley, CA 94720,
  2. 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,
  3. Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125,
  4. Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,
  5. 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,
  6. Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Department of Materials Science and Engineering, University of California, Berkeley, CA 94720,
  7. 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,, Kavli Energy NanoSciences Institute at Berkeley, Berkeley, CA 94720
+ Show Author Affiliations

The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Here, 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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0004993
OSTI ID:
1345845
Alternate ID(s):
OSTI ID: 1409431
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 114 Journal Issue: 12; ISSN 0027-8424
Publisher:
Proceedings of the National Academy of SciencesCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 134 works
Citation information provided by
Web of Science

References (34)

Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation journal January 2016
High Throughput Discovery of Solar Fuels Photoanodes in the CuO-V 2 O 5 System journal August 2015
Combinatorial Discovery and Optimization of a Complex Oxide with Water Photoelectrolysis Activity journal April 2008
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Computational predictions of energy materials using density functional theory journal January 2016
Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials journal January 2017
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases journal August 2016
Synthesis and characterisation of Fe–V–O thin film photoanodes journal December 2010
Synthesis and visible light photocatalytic activity of β-AgVO3 nanowires journal April 2012
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Identification and design principles of low hole effective mass p-type transparent conducting oxides journal August 2013
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds journal March 2015
Efficiency limits for photoelectrochemical water-splitting journal December 2016
The high-throughput highway to computational materials design journal February 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal September 2013
Computational screening of perovskite metal oxides for optimal solar light capture journal January 2012
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal January 1997
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal June 2012
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Mn 2 V 2 O 7 : An Earth Abundant Light Absorber for Solar Water Splitting journal January 2015
Photoelectrochemical decomposition of water on nanocrystalline BiVO4 film electrodes under visible light journal January 2003
Photophysical and Photocatalytic Properties of a New Series of Visible-Light-Driven Photocatalysts M 3 V 2 O 8 (M = Mg, Ni, Zn) journal October 2005
SILAR Growth of Ag 3 VO 4 and Characterization for Photoelectrochemical Water Oxidation journal November 2015
Assessing capability of semiconductors to split water using ionization potentials and electron affinities only journal January 2014
Band Edge Electronic Structure of BiVO 4 : Elucidating the Role of the Bi s and V d Orbitals journal February 2009
Synthesis and Characterization of CuV 2 O 6 and Cu 2 V 2 O 7 : Two Photoanode Candidates for Photoelectrochemical Water Oxidation journal November 2015
First principles high throughput screening of oxynitrides for water-splitting photocatalysts journal January 2013
All First Row Transition Metal Oxide Photoanode for Water Splitting Based on Cu 3 V 2 O 8 journal January 2015
Heterogeneous photo-Fenton-like catalysts Cu2V2O7 and Cr2V4O13 for an efficient removal of azo dye in water journal March 2016
Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN journal February 2011
Development of ternary iron vanadium oxide semiconductors for applications in photoelectrochemical water oxidation journal January 2016
New cubic perovskites for one- and two-photon water splitting using the computational materials repository journal January 2012

Similar Records

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
photocatalysis
solar fuels materials
density-functional theory
high-throughput experiments
complex oxides