Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage

Quant, Maria, 1985 (författare): Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden

Hillers-Bendtsen, Andreas Erbs (författare): Köpenhamns universitet,University of Copenhagen,Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark

Ghasemi, Shima, 1993 (författare): Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden

Wang, Zhihang, 1989 (författare): Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden

Muhammad, Lidiya Musherefa, 1996 (författare): Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden

Kann, Nina, 1964 (författare): Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden

Mikkelsen, Kurt V. (författare): Köpenhamns universitet,University of Copenhagen,Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark

Moth-Poulsen, Kasper, 1978 (författare): Institut de Ciència de Materials de Barcelona (ICMAB-CSIC),Institute of Material Science of Barcelona (ICMAB),Chalmers tekniska högskola,Chalmers University of Technology,Institucio Catalana de Recerca i Estudis Avancats (ICREA),Catalan Institution for Research and Advanced Studies (ICREA),Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden;The Institute of Materials Science of Barcelona, ICMAB-CSIC, 08193, Bellaterra, Barcelona, Spain;Catalan Institution for Research & Advanced Studies, ICREA, Pg. Lluís Companys 23, Barcelona, Spain

(creator_code:org_t)

2022
2022
Engelska.
Ingår i: Chemical Science. - : Royal Society of Chemistry (RSC). - 2041-6539 .- 2041-6520. ; 13:3, s. 834-841

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Abstract Ämnesord

Stäng

Molecular solar-thermal energy storage (MOST) systems are based on photoswitches that reversibly convert solar energy into chemical energy. In this context, bicyclooctadienes (BODs) undergo a photoinduced transformation to the corresponding higher energy tetracyclooctanes (TCOs), but the photoswitch system has not until now been evaluated for MOST application, due to the short half-life of the TCO form and limited available synthetic methods. The BOD system degrades at higher temperature via a retro-Diels-Alder reaction, which complicates the synthesis of the compounds. We here report a cross-coupling reaction strategy that enables an efficient synthesis of a series of 4 new BOD compounds. We show that the BODs were able to switch to the corresponding tetracyclooctanes (TCOs) in a reversible way and can be cycled 645 times with only 0.01% degradation. Half-lives of the TCOs were measured, and we illustrate how the half-life could be engineered from seconds to minutes by molecular structure design. A density functional theory (DFT) based modelling framework was developed to access absorption spectra, thermal half-lives, and storage energies which were calculated to be 143-153 kJ mol(-1) (0.47-0.51 MJ kg(-1)), up to 76% higher than for the corresponding norbornadiene. The combined computational and experimental findings provide a reliable way of designing future BOD/TCO systems with tailored properties.

Av författaren/redakt...: Quant, Maria, 19 ...; Hillers-Bendtsen ...; Ghasemi, Shima, ...; Erdélyi, Máté, 1 ...; Wang, Zhihang, 1 ...; Muhammad, Lidiya ...; visa fler...; Kann, Nina, 1964; Mikkelsen, Kurt ...; Moth-Poulsen, Ka ...; visa färre...

Om ämnet

TEKNIK OCH TEKNOLOGIER: TEKNIK OCH TEKNO ...; och Maskinteknik; och Energiteknik

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