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Suitability of Cu-s...
Suitability of Cu-substituted beta-Mn2V2O7 and Mn-substituted beta-Cu2V2O7 for photocatalytic water-splitting
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- Ninova, Silviya (författare)
- Universität Bern,University of Bern
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- Strach, Michal, 1988 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Buonsanti, Raffaella (författare)
- Ecole Polytechnique Federale de Lausanne (EPFL),Swiss Federal Institute of Technology in Lausanne (EPFL)
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- Aschauer, Ulrich (författare)
- Universität Bern,University of Bern
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(creator_code:org_t)
- AIP Publishing, 2020
- 2020
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 1089-7690 .- 0021-9606. ; 153:8
- Relaterad länk:
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https://boris.unibe....
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- The pyrovanadates beta -Mn2V2O7 and beta -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 beta -Mn2V2O7 and beta -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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
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