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Suitability of Cu-substituted β-Mn2V2O7 and Mn-substituted β-Cu2V2O7 for photocatalytic water-splitting.
Journal article

Suitability of Cu-substituted β-Mn2V2O7 and Mn-substituted β-Cu2V2O7 for photocatalytic water-splitting.

  • Ninova S University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012 Bern, Switzerland.
  • Strach M EPFL Valais Wallis, EPFL SB ISIC LNCE, Rue de l'Industrie 17, Case postale 440, 1951 Sion, Switzerland.
  • Buonsanti R EPFL Valais Wallis, EPFL SB ISIC LNCE, Rue de l'Industrie 17, Case postale 440, 1951 Sion, Switzerland.
  • Aschauer U University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012 Bern, Switzerland.
  • 2020-09-03
Published in:
  • The Journal of chemical physics. - 2020
Physical and Theoretical Chemistry
General Physics and Astronomy
English The pyrovanadates β-Mn2V2O7 and β-Cu2V2O7 were previously investigated as photoanode materials for water splitting. Neither of them, however, was found to be sufficiently active. In this work, we predict the properties of these two structurally similar pyrovanadates upon Cu/Mn substitution in their corresponding lattices via density functional theory calculations to explore the suitability of their band structure for water splitting and to assess their ease of synthesis. We predict that a concentration of up to 20% Cu and Mn into β-Mn2V2O7 and β-Cu2V2O7, respectively, leads to a narrowing of the bandgap, which, in the former case, is experimentally confirmed by UV-vis spectroscopy. Calculations in the intermediate composition range, however, yield nearly constant bandgaps. Moreover, we predict the materials with higher substitution levels to be increasingly difficult to synthesize, implying that low substitution levels are most relevant in terms of bandgaps and ease of synthesis.
Language
  • English
Open access status
closed
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https://sonar.ch/global/documents/105
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