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Title: Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation

Abstract

Density-functional theory (DFT) calculation reveals that the bandgap of barium bismuth niobate (Ba2BiNbO6) double-perovskite oxide can be effectively narrowed if the oxide is made Bi-rich and Nb-poor. Material synthesis and characterization confirm the predictions from DFT calculation. The results of this study suggest a new strategy for bandgap engineering of metal oxides toward active photoanodes for efficient water-splitting applications.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. Univ. of Toledo, OH (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F); USDOE Office of Science (SC)
OSTI Identifier:
1543464
Alternate Identifier(s):
OSTI ID: 1400599
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Energy Materials
Additional Journal Information:
Journal Volume: 7; Journal Issue: 9; Journal ID: ISSN 1614-6832
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Energy & Fuels; Materials Science; Physics

Citation Formats

Weng, Baicheng, Xiao, Zewen, Meng, Weiwei, Grice, Corey R., Poudel, Tilak, Deng, Xunming, and Yan, Yanfa. Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation. United States: N. p., 2016. Web. doi:10.1002/aenm.201602260.
Weng, Baicheng, Xiao, Zewen, Meng, Weiwei, Grice, Corey R., Poudel, Tilak, Deng, Xunming, & Yan, Yanfa. Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation. United States. doi:10.1002/aenm.201602260.
Weng, Baicheng, Xiao, Zewen, Meng, Weiwei, Grice, Corey R., Poudel, Tilak, Deng, Xunming, and Yan, Yanfa. Thu . "Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation". United States. doi:10.1002/aenm.201602260. https://www.osti.gov/servlets/purl/1543464.
@article{osti_1543464,
title = {Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation},
author = {Weng, Baicheng and Xiao, Zewen and Meng, Weiwei and Grice, Corey R. and Poudel, Tilak and Deng, Xunming and Yan, Yanfa},
abstractNote = {Density-functional theory (DFT) calculation reveals that the bandgap of barium bismuth niobate (Ba2BiNbO6) double-perovskite oxide can be effectively narrowed if the oxide is made Bi-rich and Nb-poor. Material synthesis and characterization confirm the predictions from DFT calculation. The results of this study suggest a new strategy for bandgap engineering of metal oxides toward active photoanodes for efficient water-splitting applications.},
doi = {10.1002/aenm.201602260},
journal = {Advanced Energy Materials},
number = 9,
volume = 7,
place = {United States},
year = {2016},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 6 works
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Figures / Tables:

Figure 1 Figure 1: (a), (c) Band structures and (b), (d) total and partial DOS of Ba2BiNbO6 and Ba2Bi1.5Nb0.5O6.

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Works referenced in this record:

Photoelectrochemical Characterization of CuInSe 2 and Cu(In 1− x Ga x )Se 2 Thin Films for Solar Cells
journal, December 2010

  • Ye, Heechang; Park, Hyun S.; Akhavan, Vahid A.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 1
  • DOI: 10.1021/jp108170g

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

Heterogeneous photocatalyst materials for water splitting
journal, January 2009

  • Kudo, Akihiko; Miseki, Yugo
  • Chem. Soc. Rev., Vol. 38, Issue 1
  • DOI: 10.1039/B800489G

The Future of Energy Supply: Challenges and Opportunities
journal, January 2007

  • Armaroli, Nicola; Balzani, Vincenzo
  • Angewandte Chemie International Edition, Vol. 46, Issue 1-2
  • DOI: 10.1002/anie.200602373

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2
journal, July 2010


Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

  • Fujishima, Akira; Honda, Kenichi
  • Nature, Vol. 238, Issue 5358, p. 37-38
  • DOI: 10.1038/238037a0

Reversible adapting layer produces robust single-crystal electrocatalyst for oxygen evolution
journal, August 2015

  • Tung, Ching-Wei; Hsu, Ying-Ya; Shen, Yen-Ping
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9106

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Oxynitride materials for solar water splitting
journal, January 2011


Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
journal, July 2001


Photoelectrochemical hydrogen production on Cu2ZnSnS4/Mo-mesh thin-film electrodes prepared by electroplating
journal, January 2011


Branched Artificial Nanofinger Arrays by Mesoporous Interfacial Atomic Rearrangement
journal, March 2015

  • Kong, Biao; Tang, Jing; Zhang, Yueyu
  • Journal of the American Chemical Society, Vol. 137, Issue 12
  • DOI: 10.1021/jacs.5b01747

Inorganic Materials as Catalysts for Photochemical Splitting of Water
journal, January 2008


GaN:ZnO Solid Solution as a Photocatalyst for Visible-Light-Driven Overall Water Splitting
journal, June 2005

  • Maeda, Kazuhiko; Takata, Tsuyoshi; Hara, Michikazu
  • Journal of the American Chemical Society, Vol. 127, Issue 23
  • DOI: 10.1021/ja0518777

Fabrication of an Efficient BaTaO 2 N Photoanode Harvesting a Wide Range of Visible Light for Water Splitting
journal, May 2013

  • Higashi, Masanobu; Domen, Kazunari; Abe, Ryu
  • Journal of the American Chemical Society, Vol. 135, Issue 28
  • DOI: 10.1021/ja404030x

A Systematical Study on Photocatalytic Properties of AgMO 2 (M = Al, Ga, In): Effects of Chemical Compositions, Crystal Structures, and Electronic Structures
journal, January 2009

  • Ouyang, Shuxin; Kikugawa, Naoki; Chen, Di
  • The Journal of Physical Chemistry C, Vol. 113, Issue 4
  • DOI: 10.1021/jp806513t

B-cation arrangements in double perovskites
journal, January 1993


Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting
journal, January 2014

  • Hisatomi, Takashi; Kubota, Jun; Domen, Kazunari
  • Chem. Soc. Rev., Vol. 43, Issue 22
  • DOI: 10.1039/C3CS60378D

Photoelectrochemical Conversion of Toluene to Methylcyclohexane as an Organic Hydride by Cu 2 ZnSnS 4 -Based Photoelectrode Assemblies
journal, January 2012

  • Wang, Peng; Minegishi, Tsutomu; Ma, Guijun
  • Journal of the American Chemical Society, Vol. 134, Issue 5
  • DOI: 10.1021/ja209869k

Band gap narrowing of ZnO:N films by varying rf sputtering power in O[sub 2]∕N[sub 2] mixtures
journal, January 2007

  • Ahn, Kwang-Soon; Yan, Yanfa; Al-Jassim, Mowafak
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 25, Issue 4
  • DOI: 10.1116/1.2746053

Synthesis of bismuth vanadate nanoplates with exposed {001} facets and enhanced visible-light photocatalytic properties
journal, January 2010

  • Xi, Guangcheng; Ye, Jinhua
  • Chemical Communications, Vol. 46, Issue 11
  • DOI: 10.1039/b923435g

Energy-Conversion Properties of Vapor-Liquid-Solid-Grown Silicon Wire-Array Photocathodes
journal, January 2010

  • Boettcher, S. W.; Spurgeon, J. M.; Putnam, M. C.
  • Science, Vol. 327, Issue 5962, p. 185-187
  • DOI: 10.1126/science.1180783

Atomic layer-deposited tunnel oxide stabilizes silicon photoanodes for water oxidation
journal, June 2011

  • Chen, Yi Wei; Prange, Jonathan D.; Dühnen, Simon
  • Nature Materials, Vol. 10, Issue 7
  • DOI: 10.1038/nmat3047

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Photovoltaic materials, past, present, future
journal, April 2000


Solar Water Splitting Cells
journal, November 2010

  • Walter, Michael G.; Warren, Emily L.; McKone, James R.
  • Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473
  • DOI: 10.1021/cr1002326

Design of Narrow-Gap TiO 2 : A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity
journal, January 2009


Silicon Nanowire Array Photoelectrochemical Cells
journal, September 2007

  • Goodey, Adrian P.; Eichfeld, Sarah M.; Lew, Kok-Keong
  • Journal of the American Chemical Society, Vol. 129, Issue 41, p. 12344-12345
  • DOI: 10.1021/ja073125d

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2
journal, September 2002


Overall Water Splitting on (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst:  Relationship between Physical Properties and Photocatalytic Activity
journal, November 2005

  • Maeda, Kazuhiko; Teramura, Kentaro; Takata, Tsuyoshi
  • The Journal of Physical Chemistry B, Vol. 109, Issue 43
  • DOI: 10.1021/jp053499y

Semiconductor-based Photocatalytic Hydrogen Generation
journal, November 2010

  • Chen, Xiaobo; Shen, Shaohua; Guo, Liejin
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr1001645

Fabrication of CaFe 2 O 4 /TaON Heterojunction Photoanode for Photoelectrochemical Water Oxidation
journal, March 2013

  • Kim, Eun Sun; Nishimura, Naoyuki; Magesh, Ganesan
  • Journal of the American Chemical Society, Vol. 135, Issue 14
  • DOI: 10.1021/ja308723w

Hierarchical structures constructed by BiOX (X = Cl, I) nanosheets on CNTs/carbon composite fibers for improved photocatalytic degradation of methyl orange
journal, November 2014

  • Weng, Baicheng; Xu, Fenghua; Xu, Jianguang
  • Journal of Nanoparticle Research, Vol. 16, Issue 12
  • DOI: 10.1007/s11051-014-2766-7

Evidence of ferroelectricity in metastable Sm2Ti2O7 thin film
journal, January 2012

  • Shao, ZhenMian; Saitzek, Sébastien; Ferri, Anthony
  • Journal of Materials Chemistry, Vol. 22, Issue 19
  • DOI: 10.1039/c2jm16261j

Oxysulfide Sm 2 Ti 2 S 2 O 5 as a Stable Photocatalyst for Water Oxidation and Reduction under Visible Light Irradiation (λ ≤ 650 nm)
journal, November 2002

  • Ishikawa, Akio; Takata, Tsuyoshi; Kondo, Junko N.
  • Journal of the American Chemical Society, Vol. 124, Issue 45
  • DOI: 10.1021/ja0269643

Hydrogen Evolution from Pt/Ru-Coated p-Type WSe 2 Photocathodes
journal, December 2012

  • McKone, James R.; Pieterick, Adam P.; Gray, Harry B.
  • Journal of the American Chemical Society, Vol. 135, Issue 1
  • DOI: 10.1021/ja308581g

Synthesis and Facet-Dependent Photoreactivity of BiOCl Single-Crystalline Nanosheets
journal, March 2012

  • Jiang, Jing; Zhao, Kun; Xiao, Xiaoyi
  • Journal of the American Chemical Society, Vol. 134, Issue 10
  • DOI: 10.1021/ja210484t

Enhancing Photocatalytic Activity of LaTiO 2 N by Removal of Surface Reconstruction Layer
journal, January 2014

  • Matsukawa, Michinori; Ishikawa, Ryo; Hisatomi, Takashi
  • Nano Letters, Vol. 14, Issue 2
  • DOI: 10.1021/nl404688h

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


Photoelectrochemical properties of SrNbO 2 N photoanodes for water oxidation fabricated by the particle transfer method
journal, January 2014

  • Urabe, Haruki; Hisatomi, Takashi; Minegishi, Tsutomu
  • Faraday Discuss., Vol. 176
  • DOI: 10.1039/C4FD00122B

Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI
journal, March 2016


Enhanced photoelectrochemical responses of ZnO films through Ga and N codoping
journal, December 2007

  • Ahn, Kwang-Soon; Yan, Yanfa; Shet, Sudhakar
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822440

Application of LaMg1/3Ta2/3O2N as a hydrogen evolution photocatalyst of a photocatalyst sheet for Z-scheme water splitting
journal, July 2016


Photocatalytic Water Splitting: Recent Progress and Future Challenges
journal, September 2010

  • Maeda, Kazuhiko; Domen, Kazunari
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 18, p. 2655-2661
  • DOI: 10.1021/jz1007966

Nano-photocatalytic Materials: Possibilities and Challenges
journal, October 2011


Layered Perovskite Oxychloride Bi 4 NbO 8 Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting
journal, February 2016

  • Fujito, Hironori; Kunioku, Hironobu; Kato, Daichi
  • Journal of the American Chemical Society, Vol. 138, Issue 7
  • DOI: 10.1021/jacs.5b11191

Photoelectrochemical Hydrogen Evolution Using Si Microwire Arrays
journal, January 2011

  • Boettcher, Shannon W.; Warren, Emily L.; Putnam, Morgan C.
  • Journal of the American Chemical Society, Vol. 133, Issue 5, p. 1216-1219
  • DOI: 10.1021/ja108801m

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites
journal, August 2016


Development of alternative photocatalysts to TiO2: Challenges and opportunities
journal, January 2009

  • Hernández-Alonso, María D.; Fresno, Fernando; Suárez, Silvia
  • Energy & Environmental Science, Vol. 2, Issue 12
  • DOI: 10.1039/b907933e

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009

  • Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.
  • Nature Chemistry, Vol. 1, Issue 7, p. 552-556
  • DOI: 10.1038/nchem.367

Mediation of Valence Band Maximum of BiOI by Cl Incorporation for Improved Oxidation Power in Photocatalysis
journal, April 2016

  • Tian, Fan; Zhao, Huiping; Dai, Zan
  • Industrial & Engineering Chemistry Research, Vol. 55, Issue 17
  • DOI: 10.1021/acs.iecr.6b00847

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.