Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
Journal article, 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

solar-thermal storage

storage density


Mikael Juhani Kuisma

Chalmers, Physics, Materials and Surface Theory

Angelica Lundin

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Kasper Moth-Poulsen

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Paul Erhart

Chalmers, Physics, Materials and Surface Theory


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

Vol. 9 14 1786-1794

Driving Forces

Sustainable development

Innovation and entrepreneurship

Areas of Advance

Nanoscience and Nanotechnology


Materials Science


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Atom and Molecular Physics and Optics



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8/3/2020 1