High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage
Journal article, 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

Author

Jacob Lynge Elholm

University of Copenhagen

Andreas Erbs Hillers-Bendtsen

University of Copenhagen

Helen Hölzel

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Kasper Moth-Poulsen

Catalan Institution for Research and Advanced Studies

Institute of Material Science of Barcelona (ICMAB)

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Kurt V. Mikkelsen

University of Copenhagen

Physical Chemistry Chemical Physics

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

Vol. 24 47 28956-28964

Molecular Solar Thermal energy storage systems (MOST)

Swedish Energy Agency (2019-010724), 2019-05-07 -- 2019-09-03.

European Commission (EC) (EC/H2020/951801), 2020-09-01 -- 2024-02-29.

Driving Forces

Sustainable development

Subject Categories

Energy Engineering

Theoretical Chemistry

Energy Systems

Areas of Advance

Energy

DOI

10.1039/d2cp03032b

PubMed

36416497

More information

Latest update

3/7/2024 9