TY - JOUR

T1 - High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage

AU - Lynge Elholm, Jacob

AU - Erbs Hillers-Bendtsen, Andreas

AU - Holzel, Helen

AU - Moth-Poulsen, Kasper

AU - Mikkelsen, Kurt

PY - 2022

Y1 - 2022

N2 - 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.

AB - 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.

KW - BASIS-SET

KW - RELEASE

KW - PERFORMANCE

KW - SYSTEMS

KW - MODEL

U2 - 10.1039/d2cp03032b

DO - 10.1039/d2cp03032b

M3 - Journal article

C2 - 36416497

VL - 24

SP - 28956

EP - 28964

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 47

ER -