High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage
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High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage. / Lynge Elholm, Jacob; Erbs Hillers-Bendtsen, Andreas; Holzel, Helen; Moth-Poulsen, Kasper; Mikkelsen, Kurt.
I: Physical Chemistry Chemical Physics, Bind 24, Nr. 47, 2022, s. 28956–28964.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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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 -
ID: 329206570