Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations

Kuisma, Mikael Juhani, 1984 (author): Chalmers tekniska högskola,Chalmers University of Technology

Lundin, Angelica, 1971 (author): Chalmers tekniska högskola,Chalmers University of Technology

Moth-Poulsen, Kasper, 1978 (author): Chalmers tekniska högskola,Chalmers University of Technology

Hyldgaard, Per, 1964 (author): Chalmers tekniska högskola,Chalmers University of Technology

Erhart, Paul, 1978 (author): Chalmers tekniska högskola,Chalmers University of Technology

(creator_code:org_t)

2016-06-02
2016
English.
In: ChemSusChem. - : Wiley. - 1864-5631 .- 1864-564X. ; 9:14, s. 1786-1794

Related links:: https://doi.org/10.1...; show more...; https://research.cha...; show less...

Abstract Subject headings

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.

By the author/editor: Kuisma, Mikael J ...; Lundin, Angelica ...; Moth-Poulsen, Ka ...; Hyldgaard, Per, ...; Erhart, Paul, 19 ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Atom and Molecul ...

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