Computational investigation of photoswitch conjugates for molecular solar energy storage
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Computational investigation of photoswitch conjugates for molecular solar energy storage. / Elholm, Jacob Lynge; Liasi, Zacharias; Mikkelsen, Marie Kathrine; Hillers-Bendtsen, Andreas Erbs; Mikkelsen, Kurt V.
I: Physical Chemistry Chemical Physics, Bind 25, Nr. 33, 2023, s. 21964-21969.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Computational investigation of photoswitch conjugates for molecular solar energy storage
AU - Elholm, Jacob Lynge
AU - Liasi, Zacharias
AU - Mikkelsen, Marie Kathrine
AU - Hillers-Bendtsen, Andreas Erbs
AU - Mikkelsen, Kurt V.
N1 - Funding Information: Financial support is acknowledged from the European Commission (Grant No. 765739), and the Danish Council for Independent Research, DFF-0136-00081B. Publisher Copyright: © 2023 The Royal Society of Chemistry.
PY - 2023
Y1 - 2023
N2 - Solar energy conversion and storage are vital for combating climate change. Molecular solar thermal systems offer a promising solution, where energy is stored in molecular compounds. This study investigates dyad molecular photoswitches by combining bicyclooctadiene/tetracyclooctane and dihydroazulene/vinylheptafulvene systems with phenyl and cyano groups. Density functional theory calculations were employed to determine molecular properties and consider solvation effects in toluene and dichloromethane. The results show that the combined systems have a predicted storage energy of up to 206.14 kJ mol−1 and an absorption peak at 390.26 nm with appreciable intensity. These dyad photoswitches exhibit favorable properties for molecular solar thermal storage and other applications. A comparison with individual photoswitches reveals advantages and disadvantages. The most effective conjugate has a slightly lower storage density than an equal mixture of individual systems, but it demonstrates better absorption characteristics, with improved overlap with the solar spectrum and higher absorption intensity. These findings contribute to the understanding of dyad molecular photoswitches, showcasing their potential for advanced energy storage and conversion technologies.
AB - Solar energy conversion and storage are vital for combating climate change. Molecular solar thermal systems offer a promising solution, where energy is stored in molecular compounds. This study investigates dyad molecular photoswitches by combining bicyclooctadiene/tetracyclooctane and dihydroazulene/vinylheptafulvene systems with phenyl and cyano groups. Density functional theory calculations were employed to determine molecular properties and consider solvation effects in toluene and dichloromethane. The results show that the combined systems have a predicted storage energy of up to 206.14 kJ mol−1 and an absorption peak at 390.26 nm with appreciable intensity. These dyad photoswitches exhibit favorable properties for molecular solar thermal storage and other applications. A comparison with individual photoswitches reveals advantages and disadvantages. The most effective conjugate has a slightly lower storage density than an equal mixture of individual systems, but it demonstrates better absorption characteristics, with improved overlap with the solar spectrum and higher absorption intensity. These findings contribute to the understanding of dyad molecular photoswitches, showcasing their potential for advanced energy storage and conversion technologies.
U2 - 10.1039/d3cp02555a
DO - 10.1039/d3cp02555a
M3 - Journal article
C2 - 37554092
AN - SCOPUS:85168582393
VL - 25
SP - 21964
EP - 21969
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 33
ER -
ID: 371561227