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Title: Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion

Abstract

Improving the efficiency of solar-powered oxygen evolution is both critical for development of solar fuels technologies and challenging due to the broad set of properties required of a solar fuels photoanode. Bismuth vanadate, in particular the monoclinic clinobisvanite phase, has received substantial attention and has exhibited the highest radiative efficiency among metal oxides with a band gap in the visible range. Efforts to further improve its photoelectrochemical performance have included alloying one or more metals onto the Bi and/or V sites, with progress on this frontier stymied by the difficulty in computational modelling of substitutional alloys and the high dimensionality of co-alloying composition spaces. Since substitutional alloying concurrently changes multiple materials properties, understanding the underlying cause for performance improvements is also challenging, motivating our application of combinatorial materials science techniques to map photoelectrochemical performance of 948 unique bismuth vanadate alloy compositions comprising 0 to 8% alloys of P, Ca, Mo, Eu, Gd, and W along with a variety of compositions from each pairwise combination of these elements. Upon identification of substantial improvements in the (Mo,Gd) co-alloying space, structural mapping was performed to reveal a remarkable correlation between performance enhancement and a lowered monoclinic distortion. Lastly, first-principles density functional theory calculationsmore » indicate that the improvements are due to a lowered hole effective mass and hole polaron formation energy, and collectively, our results identify the monoclinic distortion as a critical parameter in the optimization and understanding of bismuth vanadate-based photoanodes.« less

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1];  [1];  [1]; ORCiD logo [4];  [1];  [5]; ORCiD logo [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP)
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States). Joint Center for Artificial Photosynthesis (JCAP); Toyota Research Inst. of North America, Ann Arbor, MI (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. Andres Bello, Santiago (Chile); Univ. of California, Berkeley, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy NanoSciences Inst., Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1532340
Alternate Identifier(s):
OSTI ID: 1454639
Grant/Contract Number:  
AC02-05CH11231; SC0004993
Resource Type:
Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Volume: 11; Journal Issue: 9; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 25 ENERGY STORAGE; 54 ENVIRONMENTAL SCIENCES

Citation Formats

Newhouse, P. F., Guevarra, D., Umehara, M., Reyes-Lillo, S. E., Zhou, L., Boyd, D. A., Suram, S. K., Cooper, J. K., Haber, J. A., Neaton, J. B., and Gregoire, J. M. Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion. United States: N. p., 2018. Web. doi:10.1039/c8ee00179k.
Newhouse, P. F., Guevarra, D., Umehara, M., Reyes-Lillo, S. E., Zhou, L., Boyd, D. A., Suram, S. K., Cooper, J. K., Haber, J. A., Neaton, J. B., & Gregoire, J. M. Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion. United States. doi:10.1039/c8ee00179k.
Newhouse, P. F., Guevarra, D., Umehara, M., Reyes-Lillo, S. E., Zhou, L., Boyd, D. A., Suram, S. K., Cooper, J. K., Haber, J. A., Neaton, J. B., and Gregoire, J. M. Sat . "Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion". United States. doi:10.1039/c8ee00179k. https://www.osti.gov/servlets/purl/1532340.
@article{osti_1532340,
title = {Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion},
author = {Newhouse, P. F. and Guevarra, D. and Umehara, M. and Reyes-Lillo, S. E. and Zhou, L. and Boyd, D. A. and Suram, S. K. and Cooper, J. K. and Haber, J. A. and Neaton, J. B. and Gregoire, J. M.},
abstractNote = {Improving the efficiency of solar-powered oxygen evolution is both critical for development of solar fuels technologies and challenging due to the broad set of properties required of a solar fuels photoanode. Bismuth vanadate, in particular the monoclinic clinobisvanite phase, has received substantial attention and has exhibited the highest radiative efficiency among metal oxides with a band gap in the visible range. Efforts to further improve its photoelectrochemical performance have included alloying one or more metals onto the Bi and/or V sites, with progress on this frontier stymied by the difficulty in computational modelling of substitutional alloys and the high dimensionality of co-alloying composition spaces. Since substitutional alloying concurrently changes multiple materials properties, understanding the underlying cause for performance improvements is also challenging, motivating our application of combinatorial materials science techniques to map photoelectrochemical performance of 948 unique bismuth vanadate alloy compositions comprising 0 to 8% alloys of P, Ca, Mo, Eu, Gd, and W along with a variety of compositions from each pairwise combination of these elements. Upon identification of substantial improvements in the (Mo,Gd) co-alloying space, structural mapping was performed to reveal a remarkable correlation between performance enhancement and a lowered monoclinic distortion. Lastly, first-principles density functional theory calculations indicate that the improvements are due to a lowered hole effective mass and hole polaron formation energy, and collectively, our results identify the monoclinic distortion as a critical parameter in the optimization and understanding of bismuth vanadate-based photoanodes.},
doi = {10.1039/c8ee00179k},
journal = {Energy & Environmental Science},
number = 9,
volume = 11,
place = {United States},
year = {2018},
month = {6}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Effects of molybdenum substitution on the photocatalytic behavior of BiVO4
journal, January 2008

  • Yao, Weifeng; Iwai, Hideo; Ye, Jinhua
  • Dalton Transactions, Issue 11
  • DOI: 10.1039/b713338c

Photocatalytic and Photoelectrochemical Water Oxidation over Metal-Doped Monoclinic BiVO 4 Photoanodes
journal, August 2012

  • Parmar, Kanak Pal Singh; Kang, Hyun Joon; Bist, Amita
  • ChemSusChem, Vol. 5, Issue 10
  • DOI: 10.1002/cssc.201200254

Soft X-ray spectroscopic studies of the electronic structure of M:BiVO 4 (M = Mo, W) single crystals
journal, January 2015

  • Jovic, V.; Laverock, J.; Rettie, A. J. E.
  • Journal of Materials Chemistry A, Vol. 3, Issue 47
  • DOI: 10.1039/C5TA07898A

Accurate solid-state band gaps via screened hybrid electronic structure calculations
journal, July 2008

  • Brothers, Edward N.; Izmaylov, Artur F.; Normand, Jacques O.
  • The Journal of Chemical Physics, Vol. 129, Issue 1
  • DOI: 10.1063/1.2955460

Raman spectroscopy of three polymorphs of BiVO4: clinobisvanite, dreyerite and pucherite, with comparisons to (VO4)3-bearing minerals: namibite, pottsite and schumacherite
journal, January 2006

  • Frost, Ray L.; Henry, Dermot A.; Weier, Matt L.
  • Journal of Raman Spectroscopy, Vol. 37, Issue 7
  • DOI: 10.1002/jrs.1499

Textured nanoporous Mo:BiVO 4 photoanodes with high charge transport and charge transfer quantum efficiencies for oxygen evolution
journal, January 2016

  • Nair, Vineet; Perkins, Craig L.; Lin, Qiyin
  • Energy & Environmental Science, Vol. 9, Issue 4
  • DOI: 10.1039/C6EE00129G

Selective Preparation of Monoclinic and Tetragonal BiVO 4 with Scheelite Structure and Their Photocatalytic Properties
journal, December 2001

  • Tokunaga, Saimi; Kato, Hideki; Kudo, Akihiko
  • Chemistry of Materials, Vol. 13, Issue 12
  • DOI: 10.1021/cm0103390

Improved conductivity of ZnO through codoping with In and Al
journal, January 2009


Bismuth Vanadate as a Platform for Accelerating Discovery and Development of Complex Transition-Metal Oxide Photoanodes
journal, December 2016


Development of solar fuels photoanodes through combinatorial integration of Ni–La–Co–Ce oxide catalysts on BiVO 4
journal, January 2016

  • Guevarra, D.; Shinde, A.; Suram, S. K.
  • Energy & Environmental Science, Vol. 9, Issue 2
  • DOI: 10.1039/C5EE03488D

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Structural, electronic and optical features of molybdenum-doped bismuth vanadium oxide
journal, March 2015


Nanoporous BiVO4 Photoanodes with Dual-Layer Oxygen Evolution Catalysts for Solar Water Splitting
journal, February 2014


Photocurrent of BiVO 4 is limited by surface recombination, not surface catalysis
journal, January 2017

  • Zachäus, Carolin; Abdi, Fatwa F.; Peter, Laurence M.
  • Chemical Science, Vol. 8, Issue 5
  • DOI: 10.1039/C7SC00363C

High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis
journal, October 2016

  • Suram, Santosh K.; Newhouse, Paul F.; Gregoire, John M.
  • ACS Combinatorial Science, Vol. 18, Issue 11
  • DOI: 10.1021/acscombsci.6b00053

Electronic structure and optical properties of monoclinic clinobisvanite BiVO4
journal, January 2011

  • Zhao, Zongyan; Li, Zhaosheng; Zou, Zhigang
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 10
  • DOI: 10.1039/c0cp01871f

Mo-Doped BiVO 4 Photoanodes Synthesized by Reactive Sputtering
journal, February 2015


Combined Charge Carrier Transport and Photoelectrochemical Characterization of BiVO 4 Single Crystals: Intrinsic Behavior of a Complex Metal Oxide
journal, July 2013

  • Rettie, Alexander J. E.; Lee, Heung Chan; Marshall, Luke G.
  • Journal of the American Chemical Society, Vol. 135, Issue 30
  • DOI: 10.1021/ja405550k

Indirect Bandgap and Optical Properties of Monoclinic Bismuth Vanadate
journal, January 2015

  • Cooper, Jason K.; Gul, Sheraz; Toma, Francesca M.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 6
  • DOI: 10.1021/jp512169w

High-throughput on-the-fly scanning ultraviolet-visible dual-sphere spectrometer
journal, January 2015

  • Mitrovic, Slobodan; Cornell, Earl W.; Marcin, Martin R.
  • Review of Scientific Instruments, Vol. 86, Issue 1
  • DOI: 10.1063/1.4905365

Structural phase-dependent hole localization and transport in bismuth vanadate
journal, May 2013


The structure and ferroelastic phase transition of BiVO 4
journal, December 1979


Recent Advances in the BiVO4 Photocatalyst for Sun-Driven Water Oxidation: Top-Performing Photoanodes and Scale-Up Challenges
journal, January 2017

  • Tolod, Kristine; Hernández, Simelys; Russo, Nunzio
  • Catalysts, Vol. 7, Issue 12
  • DOI: 10.3390/catal7010013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Incorporation of Mo and W into nanostructured BiVO4 films for efficient photoelectrochemical water oxidation
journal, January 2012

  • Berglund, Sean P.; Rettie, Alexander J. E.; Hoang, Son
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 19
  • DOI: 10.1039/c2cp40807d

Scanning droplet cell for high throughput electrochemical and photoelectrochemical measurements
journal, February 2013

  • Gregoire, John M.; Xiang, Chengxiang; Liu, Xiaonao
  • Review of Scientific Instruments, Vol. 84, Issue 2
  • DOI: 10.1063/1.4790419

Density functional theory study on the electronic and optical properties of three crystalline phases of BiVO4
journal, March 2013


Progress in bismuth vanadate photoanodes for use in solar water oxidation
journal, January 2013

  • Park, Yiseul; McDonald, Kenneth J.; Choi, Kyoung-Shin
  • Chem. Soc. Rev., Vol. 42, Issue 6, p. 2321-2337
  • DOI: 10.1039/C2CS35260E

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient solar photoelectrolysis by nanoporous Mo:BiVO 4 through controlled electron transport
journal, January 2014

  • Seabold, Jason A.; Zhu, Kai; Neale, Nathan R.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 3
  • DOI: 10.1039/C3CP54356K

Unraveling compositional effects on the light-induced oxygen evolution in Bi(V–Mo–X)O 4 material libraries
journal, January 2017

  • Gutkowski, R.; Khare, C.; Conzuelo, F.
  • Energy & Environmental Science, Vol. 10, Issue 5
  • DOI: 10.1039/C7EE00287D

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Difference in valence band top of BiVO4 with different crystal structure
journal, October 2012


Vanadium(V) environments in bismuth vanadates: A structural investigation using Raman spectroscopy and solid state 51V NMR
journal, February 1991

  • Hardcastle, Franklin D.; Wachs, Israel E.; Eckert, Hellmut
  • Journal of Solid State Chemistry, Vol. 90, Issue 2
  • DOI: 10.1016/0022-4596(91)90135-5

Bandgap Tunability in Sb-Alloyed BiVO 4 Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications
journal, September 2015

  • Loiudice, Anna; Ma, Jie; Drisdell, Walter S.
  • Advanced Materials, Vol. 27, Issue 42
  • DOI: 10.1002/adma.201502361

BiVO4 as photocatalyst for solar fuels production through water splitting: A short review
journal, September 2015


Nanostructured bismuth vanadate-based materials for solar-energy-driven water oxidation: a review on recent progress
journal, January 2014

  • Huang, Zhen-Feng; Pan, Lun; Zou, Ji-Jun
  • Nanoscale, Vol. 6, Issue 23
  • DOI: 10.1039/C4NR05245E

Crystal growth and structure of BiVO4
journal, December 1979


Improved O 2 evolution from a water splitting reaction over Er 3+ and Y 3+ co-doped tetragonal BiVO 4
journal, January 2014


Atomic Insight into the W-Doping Effect on Carrier Dynamics and Photoelectrochemical Properties of BiVO 4 Photoanodes
journal, January 2016

  • Pattengale, Brian; Ludwig, John; Huang, Jier
  • The Journal of Physical Chemistry C, Vol. 120, Issue 3
  • DOI: 10.1021/acs.jpcc.5b11451

Phase transition-induced band edge engineering of BiVO 4 to split pure water under visible light
journal, October 2015

  • Jo, Won Jun; Kang, Hyun Joon; Kong, Ki-Jeong
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 45
  • DOI: 10.1073/pnas.1509674112

Combinatorial Approach to Improve Photoelectrodes Based on BiVO 4
journal, November 2013

  • Jiang, Chunping; Wang, Ruilin; Parkinson, B. A.
  • ACS Combinatorial Science, Vol. 15, Issue 12
  • DOI: 10.1021/co300119q

Band Edge Electronic Structure of BiVO 4 : Elucidating the Role of the Bi s and V d Orbitals
journal, February 2009

  • Walsh, Aron; Yan, Yanfa; Huda, Muhammad N.
  • Chemistry of Materials, Vol. 21, Issue 3
  • DOI: 10.1021/cm802894z

Hybrid density functional study of the structural, bonding, and electronic properties of bismuth vanadate
journal, October 2012


The role of the CeO 2 /BiVO 4 interface in optimized Fe–Ce oxide coatings for solar fuels photoanodes
journal, January 2016

  • Shinde, A.; Li, G.; Zhou, L.
  • Journal of Materials Chemistry A, Vol. 4, Issue 37
  • DOI: 10.1039/C6TA04746G

Alternative strategies in improving the photocatalytic and photoelectrochemical activities of visible light-driven BiVO 4 : a review
journal, January 2017

  • Tan, Hui Ling; Amal, Rose; Ng, Yun Hau
  • Journal of Materials Chemistry A, Vol. 5, Issue 32
  • DOI: 10.1039/C7TA04441K

Anisotropic small-polaron hopping in W:BiVO4 single crystals
journal, January 2015

  • Rettie, Alexander J. E.; Chemelewski, William D.; Lindemuth, Jeffrey
  • Applied Physics Letters, Vol. 106, Issue 2
  • DOI: 10.1063/1.4905786

Visible-light driven heterojunction photocatalysts for water splitting – a critical review
journal, January 2015

  • Moniz, Savio J. A.; Shevlin, Stephen A.; Martin, David James
  • Energy & Environmental Science, Vol. 8, Issue 3
  • DOI: 10.1039/C4EE03271C

Synthesis and characterisation of bismuth(III) vanadate
journal, June 2005


Recent developments in complex metal oxide photoelectrodes
journal, April 2017

  • Abdi, Fatwa F.; Berglund, Sean P.
  • Journal of Physics D: Applied Physics, Vol. 50, Issue 19
  • DOI: 10.1088/1361-6463/aa6738

Electron small polarons and their transport in bismuth vanadate: a first principles study
journal, January 2015

  • Kweon, Kyoung E.; Hwang, Gyeong S.; Kim, Jinhan
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 1
  • DOI: 10.1039/C4CP03666B

    Works referencing / citing this record:

    Elaborately Modified BiVO 4 Photoanodes for Solar Water Splitting
    journal, December 2018


    Analyzing machine learning models to accelerate generation of fundamental materials insights
    journal, March 2019

    • Umehara, Mitsutaro; Stein, Helge S.; Guevarra, Dan
    • npj Computational Materials, Vol. 5, Issue 1
    • DOI: 10.1038/s41524-019-0172-5

    Tracking materials science data lineage to manage millions of materials experiments and analyses
    journal, July 2019

    • Soedarmadji, Edwin; Stein, Helge S.; Suram, Santosh K.
    • npj Computational Materials, Vol. 5, Issue 1
    • DOI: 10.1038/s41524-019-0216-x

    Synthesis, optical imaging, and absorption spectroscopy data for 179072 metal oxides
    journal, March 2019


    Multi-modal optimization of bismuth vanadate photoanodes via combinatorial alloying and hydrogen processing
    journal, January 2019

    • Newhouse, P. F.; Guevarra, D.; Umehara, M.
    • Chemical Communications, Vol. 55, Issue 4
    • DOI: 10.1039/c8cc07156j