Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
Artikel i vetenskaplig tidskrift, 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.

density functional theory


storage density

solar-thermal storage



Mikael Juhani Kuisma

Chalmers, Fysik, Material- och ytteori

Angelica Lundin

Chalmers, Kemi och kemiteknik, Tillämpad kemi, Polymerteknologi

Kasper Moth-Poulsen

Chalmers, Kemi och kemiteknik, Tillämpad kemi, Polymerteknologi

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Paul Erhart

Chalmers, Fysik, Material- och ytteori


1864-5631 (ISSN) 1864-564X (eISSN)

Vol. 9 14 1786-1794





C3SE (Chalmers Centre for Computational Science and Engineering)


Atom- och molekylfysik och optik