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Optimization of Norbornadiene Compounds for Solar Thermal Storage by First‐Principles Calculations
Author(s) -
Kuisma Mikael,
Lundin Angelica,
MothPoulsen Kasper,
Hyldgaard Per,
Erhart Paul
Publication year - 2016
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201600281
Subject(s) - quadricyclane , norbornadiene , solar energy , thermal energy storage , renewable energy , chemistry , energy storage , thermal , absorption (acoustics) , materials science , optics , physics , organic chemistry , thermodynamics , power (physics) , ecology , biology , engineering , catalysis , electrical engineering
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.