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

Mikael Kuisma (Institutionen för fysik, Material- och ytteori (Chalmers)) ; Angelica Lundin (Institutionen för kemi och kemiteknik, Polymerteknologi) ; Kasper Moth-Poulsen (Institutionen för kemi och kemiteknik, Polymerteknologi) ; Per Hyldgaard (Institutionen för mikroteknologi och nanovetenskap, Elektronikmaterial och system ) ; Paul Erhart (Institutionen för fysik, Material- och ytteori (Chalmers))
ChemSusChem (1864-5631). Vol. 9 (2016), 14, p. 1786-1794.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: density functional theory, norbornadiene, quadricyclane, solar-thermal storage, storage density

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Denna post skapades 2016-10-04. Senast ändrad 2017-01-20.
CPL Pubid: 242899


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