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Optimization of Nor...
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
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- Kuisma, Mikael Juhani, 1984 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Lundin, Angelica, 1971 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Moth-Poulsen, Kasper, 1978 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Hyldgaard, Per, 1964 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Erhart, Paul, 1978 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2016-06-02
- 2016
- Engelska.
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Ingår i: ChemSusChem. - : Wiley. - 1864-5631 .- 1864-564X. ; 9:14, s. 1786-1794
- Relaterad länk:
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- Molecular photoswitches capable of storing solar energy are interesting candidates for future renewable energy applications. Here, using quantum mechanical calculations, we carry out a systematic screening of crucial optical (solar spectrum match) and thermal (storage energy density) properties of 64 such compounds based on the norbornadiene-quadricyclane system. Whereas a substantial number of these molecules reach the theoretical maximum solar power conversion efficiency, this requires a strong red-shift of the absorption spectrum, which causes undesirable absorption by the photoisomer as well as reduced thermal stability. These compounds typically also have a large molecular mass, leading to low storage densities. By contrast, single-substituted systems achieve a good compromise between efficiency and storage density, while avoiding competing absorption by the photo-isomer. This establishes guiding principles for the future development of molecular solar thermal storage systems.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Nyckelord
- norbornadiene
- quadricyclane
- density functional theory
- solar-thermal storage
- storage density
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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