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Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations.

Mikael KuismaAngelica LundinKasper Moth-PoulsenPer HyldgaardPaul Erhart
Published in: ChemSusChem (2016)
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.
Keyphrases
  • molecular dynamics
  • density functional theory
  • molecular dynamics simulations
  • magnetic resonance
  • magnetic resonance imaging
  • molecular docking