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Synthesis, characte...
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Quant, Maria,1985Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden
(författare)
Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage
- Artikel/kapitelEngelska2022
Förlag, utgivningsår, omfång ...
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2022
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Royal Society of Chemistry (RSC),2022
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electronicrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:research.chalmers.se:6adec4ba-3e92-490f-9dca-d4ae0449aa23
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https://doi.org/10.1039/d1sc05791jDOI
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https://research.chalmers.se/publication/528103URI
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-465859URI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:art swepub-publicationtype
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Ämneskategori:ref swepub-contenttype
Anmärkningar
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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.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Hillers-Bendtsen, Andreas ErbsKöpenhamns universitet,University of Copenhagen,Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark
(författare)
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Ghasemi, Shima,1993Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden(Swepub:cth)shima
(författare)
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Erdélyi, Máté,1975-Uppsala universitet,Organisk kemi(Swepub:uu)mateerde
(författare)
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Wang, Zhihang,1989Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden(Swepub:cth)zhihang
(författare)
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Muhammad, Lidiya Musherefa,1996Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden(Swepub:cth)lidiyam
(författare)
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Kann, Nina,1964Chalmers tekniska högskola,Chalmers University of Technology,Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden(Swepub:cth)kann
(författare)
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Mikkelsen, Kurt V.Köpenhamns universitet,University of Copenhagen,Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark
(författare)
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Moth-Poulsen, Kasper,1978Institut 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(Swepub:cth)mkasper
(författare)
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Chalmers tekniska högskolaDepartment of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96 Gothenburg, Sweden
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Chemical Science: Royal Society of Chemistry (RSC)13:3, s. 834-8412041-65392041-6520
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