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Unraveling factors ...
Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems
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- Jorner, Kjell (författare)
- Uppsala universitet,Institutionen för kemi - BMC,Molekylär biomimetik
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- Dreos, Ambra, 1987 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Chalmers, Dept Chem & Chem Engn, Kemigarden 4, SE-41296 Gothenburg, Sweden.
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- Emanuelsson, Rikard (författare)
- Uppsala universitet,Nanoteknologi och funktionella material
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- El Bakouri, O. (författare)
- Universitat de Girona,University of Girona,Univ Girona, Dept Quim, IQCC, Campus Montilivi, Girona 17003, Spain.
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- Fernández Galván, Ignacio, 1977- (författare)
- Uppsala universitet,Teoretisk kemi,Uppsala Univ, UC3, Box 523, SE-75120 Uppsala, Sweden.
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- Börjesson, Karl, 1982 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Chalmers tekniska högskola,Chalmers University of Technology,Chalmers, Dept Chem & Chem Engn, Kemigarden 4, SE-41296 Gothenburg, Sweden.;Univ Gothenburg, Dept Chem & Mol Biol, Kemigarden 4, SE-41296 Gothenburg, Sweden.
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- Feixas, F. (författare)
- Univ Girona, Dept Quim, IQCC, Campus Montilivi, Girona 17003, Spain.
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- Lindh, Roland, 1958- (författare)
- Uppsala universitet,Teoretisk kemi,Uppsala Univ, UC3, Box 523, SE-75120 Uppsala, Sweden.
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- Zietz, Burkhard (författare)
- Uppsala universitet,Fysikalisk kemi
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- Moth-Poulsen, Kasper, 1978 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Chalmers, Dept Chem & Chem Engn, Kemigarden 4, SE-41296 Gothenburg, Sweden.
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- Ottosson, Henrik (författare)
- Uppsala universitet,Molekylär biomimetik,Institutionen för kemi - BMC
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(creator_code:org_t)
- 2017
- 2017
- Engelska.
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry (RSC). - 2050-7488 .- 2050-7496. ; 5:24, s. 12369-12378
- Relaterad länk:
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http://dx.doi.org/10...
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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https://research.cha...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Developing norbornadiene-quadricyclane (NBD-QC) systems for molecular solar-thermal (MOST) energy storage is often a process of trial and error. By studying a series of norbornadienes (NBD-R-2) doubly substituted at the C7-position with R = H, Me, and iPr, we untangle the interrelated factors affecting MOST performance through a combination of experiment and theory. Increasing the steric bulk along the NBD-R-2 series gave higher quantum yields, slightly red-shifted absorptions, and longer thermal lifetimes of the energy-rich QC isomer. However, these advantages are counterbalanced by lower energy storage capacities, and overall R = Me appears most promising for short-term MOST applications. Computationally we find that it is the destabilization of the NBD isomer over the QC isomer with increasing steric bulk that is responsible for most of the observed trends and we can also predict the relative quantum yields by characterizing the S-1/S-0 conical intersections. The significantly increased thermal half-life of NBD-iPr(2) is caused by a higher activation entropy, highlighting a novel strategy to improve thermal half-lives of MOST compounds and other photo-switchable molecules without affecting their electronic properties. The potential of the NBD-R-2 compounds in devices is also explored, demonstrating a solar energy storage efficiency of up to 0.2%. Finally, we show how the insights gained in this study can be used to identify strategies to improve already existing NBD-QC systems.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
Nyckelord
- GENERALIZED-GRADIENT-APPROXIMATION
- DONOR-ACCEPTOR NORBORNADIENE
- EXCITED-STATE AROMATICITY
- SUBSTITUTED NORBORNADIENES
- ORGANIC-PHOTOCHEMISTRY
- ORBITAL METHODS
- AB-INITIO
- DENSITY
- ISOMERIZATION
- DERIVATIVES
- Organic-Photochemistry
- Engineering Science with specialization in Nanotechnology and Functional Materials
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas
- Av författaren/redakt...
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Jorner, Kjell
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Dreos, Ambra, 19 ...
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Emanuelsson, Rik ...
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El Bakouri, O.
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Fernández Galván ...
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Börjesson, Karl, ...
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visa fler...
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Feixas, F.
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Lindh, Roland, 1 ...
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Zietz, Burkhard
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Moth-Poulsen, Ka ...
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Ottosson, Henrik
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visa färre...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Materialkemi
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- TEKNIK OCH TEKNOLOGIER
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TEKNIK OCH TEKNO ...
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och Nanoteknik
- Artiklar i publikationen
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Journal of Mater ...
- Av lärosätet
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Göteborgs universitet
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Chalmers tekniska högskola
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Uppsala universitet