An investigation of the optical properties and water splitting potential of the coloured metallic perovskites Sr1-xBaxMoO3

H. A. Hopper, J. Le, J. Cheng, T. Weller, R. Marschall, J. Z. Bloh, D. E. Macphee, A. Folli, A. C. McLaughlin

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The solid solution Sr1-xBaxMoO3 (x=0.00, 0.025, 0.050, 0.075, 0.100 and 1.00) has been synthesised. Rietveld refinement of X-ray diffraction data shows that all materials crystallise with cubic (Pm-3m) symmetry and that a miscibility gap exists from x=0.1-1.0. The optical properties of the metallic perovskites Sr1-xBaxMoO3 have been investigated by a combination of UV-vis spectroscopy and density functional theory (DFT). Upon increasing x from 0 to 1 in Sr(1-)xBa(x)MoO(3) there is a reduction in the measured band gap from 2.20 eV to 2.07 eV. The measured band gap is attributed to the electronic transition from the Mo 4d t(2g) band to the e(g) band. The potential of SrMoO3 and BaMoO3 as water-splitting photocatalysts was explored but there was no evidence of hydrogen or oxygen evolution, even with the presence of a Pt co-catalyst. (C) 2015 Elsevier Inc. All rights reserved.

Original languageEnglish
Pages (from-to)87-92
Number of pages6
JournalJournal of Solid State Chemistry
Volume234
Early online date4 Dec 2015
DOIs
Publication statusPublished - Feb 2016

Keywords

  • Perovskite
  • photocatalysis
  • optical properties
  • space gaussian pseudopotentials
  • photocatalytic performance
  • TiO2 photocatalysis
  • electron-transfer
  • crystal-structure
  • energy-levels
  • aqueous TIO2
  • thin-films
  • X-Ray
  • diffraction

Cite this

An investigation of the optical properties and water splitting potential of the coloured metallic perovskites Sr1-xBaxMoO3. / Hopper, H. A.; Le, J.; Cheng, J.; Weller, T.; Marschall, R.; Bloh, J. Z.; Macphee, D. E.; Folli, A.; McLaughlin, A. C.

In: Journal of Solid State Chemistry, Vol. 234, 02.2016, p. 87-92.

Research output: Contribution to journalArticle

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title = "An investigation of the optical properties and water splitting potential of the coloured metallic perovskites Sr1-xBaxMoO3",
abstract = "The solid solution Sr1-xBaxMoO3 (x=0.00, 0.025, 0.050, 0.075, 0.100 and 1.00) has been synthesised. Rietveld refinement of X-ray diffraction data shows that all materials crystallise with cubic (Pm-3m) symmetry and that a miscibility gap exists from x=0.1-1.0. The optical properties of the metallic perovskites Sr1-xBaxMoO3 have been investigated by a combination of UV-vis spectroscopy and density functional theory (DFT). Upon increasing x from 0 to 1 in Sr(1-)xBa(x)MoO(3) there is a reduction in the measured band gap from 2.20 eV to 2.07 eV. The measured band gap is attributed to the electronic transition from the Mo 4d t(2g) band to the e(g) band. The potential of SrMoO3 and BaMoO3 as water-splitting photocatalysts was explored but there was no evidence of hydrogen or oxygen evolution, even with the presence of a Pt co-catalyst. (C) 2015 Elsevier Inc. All rights reserved.",
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note = "Acknowledgements We acknowledge the University of Aberdeen for provision of a studentship for Harriet Hopper. J. Le is supported by a CoPS studentship at the University of Aberdeen. J. Le and J. C. thank the Maxwell supercomputing cluster at the University of Aberdeen for computing time.",
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T1 - An investigation of the optical properties and water splitting potential of the coloured metallic perovskites Sr1-xBaxMoO3

AU - Hopper, H. A.

AU - Le, J.

AU - Cheng, J.

AU - Weller, T.

AU - Marschall, R.

AU - Bloh, J. Z.

AU - Macphee, D. E.

AU - Folli, A.

AU - McLaughlin, A. C.

N1 - Acknowledgements We acknowledge the University of Aberdeen for provision of a studentship for Harriet Hopper. J. Le is supported by a CoPS studentship at the University of Aberdeen. J. Le and J. C. thank the Maxwell supercomputing cluster at the University of Aberdeen for computing time.

PY - 2016/2

Y1 - 2016/2

N2 - The solid solution Sr1-xBaxMoO3 (x=0.00, 0.025, 0.050, 0.075, 0.100 and 1.00) has been synthesised. Rietveld refinement of X-ray diffraction data shows that all materials crystallise with cubic (Pm-3m) symmetry and that a miscibility gap exists from x=0.1-1.0. The optical properties of the metallic perovskites Sr1-xBaxMoO3 have been investigated by a combination of UV-vis spectroscopy and density functional theory (DFT). Upon increasing x from 0 to 1 in Sr(1-)xBa(x)MoO(3) there is a reduction in the measured band gap from 2.20 eV to 2.07 eV. The measured band gap is attributed to the electronic transition from the Mo 4d t(2g) band to the e(g) band. The potential of SrMoO3 and BaMoO3 as water-splitting photocatalysts was explored but there was no evidence of hydrogen or oxygen evolution, even with the presence of a Pt co-catalyst. (C) 2015 Elsevier Inc. All rights reserved.

AB - The solid solution Sr1-xBaxMoO3 (x=0.00, 0.025, 0.050, 0.075, 0.100 and 1.00) has been synthesised. Rietveld refinement of X-ray diffraction data shows that all materials crystallise with cubic (Pm-3m) symmetry and that a miscibility gap exists from x=0.1-1.0. The optical properties of the metallic perovskites Sr1-xBaxMoO3 have been investigated by a combination of UV-vis spectroscopy and density functional theory (DFT). Upon increasing x from 0 to 1 in Sr(1-)xBa(x)MoO(3) there is a reduction in the measured band gap from 2.20 eV to 2.07 eV. The measured band gap is attributed to the electronic transition from the Mo 4d t(2g) band to the e(g) band. The potential of SrMoO3 and BaMoO3 as water-splitting photocatalysts was explored but there was no evidence of hydrogen or oxygen evolution, even with the presence of a Pt co-catalyst. (C) 2015 Elsevier Inc. All rights reserved.

KW - Perovskite

KW - photocatalysis

KW - optical properties

KW - space gaussian pseudopotentials

KW - photocatalytic performance

KW - TiO2 photocatalysis

KW - electron-transfer

KW - crystal-structure

KW - energy-levels

KW - aqueous TIO2

KW - thin-films

KW - X-Ray

KW - diffraction

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DO - 10.1016/j.jssc.2015.12.002

M3 - Article

VL - 234

SP - 87

EP - 92

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

SN - 0022-4596

ER -