High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage
Artikel i vetenskaplig tidskrift, 2022

We present a procedure for performing high throughput screening of molecular compounds for molecular solar thermal energy storage devices using extended tight binding (xTB) methods. In order to validate our approach, we performed screening of 3230 norbornadiene/quadricyclane (NBD/QC) derivatives in terms of storage energies, activation barriers and absorption of solar radiation using our approach, and compared it to high level density functional theory (DFT) and cluster perturbation (CP) theory calculations. Our comparisons show that the xTB screening framework correlates very well with DFT and CP theory in that it predicts the same relative trends in the studied parameters although the storage energies and thermal reaction barriers are significantly offset. Utilizing the screening methodology, we have been able to locate compounds that would either be excellent candidates or compounds that should not be considered further for molecular solar thermal energy storage devices. This methodology can readily be extended and applied to screening other molecular motifs for molecular solar energy storage.

molecular solar thermal energy storage

Solar thermal energy

High throughput screening

Författare

Jacob Lynge Elholm

Köpenhamns universitet

Andreas Erbs Hillers-Bendtsen

Köpenhamns universitet

Helen Hölzel

Chalmers, Kemi och kemiteknik, Tillämpad kemi

Kasper Moth-Poulsen

Institucio Catalana de Recerca i Estudis Avancats

Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)

Chalmers, Kemi och kemiteknik, Tillämpad kemi

Kurt V. Mikkelsen

Köpenhamns universitet

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 24 47 28956-28964

Molecular Solar Thermal energy storage systems (MOST)

Energimyndigheten (2019-010724), 2019-05-07 -- 2019-09-03.

Europeiska kommissionen (EU) (EC/H2020/951801), 2020-09-01 -- 2024-02-29.

Drivkrafter

Hållbar utveckling

Ämneskategorier

Energiteknik

Teoretisk kemi

Energisystem

Styrkeområden

Energi

DOI

10.1039/d2cp03032b

PubMed

36416497

Mer information

Senast uppdaterat

2024-03-07