TY - JOUR

T1 - Optimization of the thermochemical properties of the norbornadiene/quadricyclane photochromic couple for solar energy storage using nanoparticles

AU - Hillers-bendtsen, Andreas Erbs

AU - Kjeldal, Frederik Ørsted

AU - Høyer, Nicolai Machholdt

AU - Mikkelsen, Kurt V.

PY - 2022

Y1 - 2022

N2 - In this paper, we present an investigation concerning the prospects of using nanoparticles to improve solar energy storage properties of three different norbornadiene/quadricyclane derivatives. Computationally, we study how different nanoparticles influence the properties of the systems that relate to the storage of solar energy, namely, the storage energy and the back reaction barrier. Our approach employs hybrid quantum mechanical/molecular mechanical calculations in which the molecular systems are described using density functional theory while the nanoparticles are described using molecular mechanics. The interactions between the two subsystems are determined using polarization dynamics. The results show that the influence of the nanoparticles on the thermochemical properties largely depends on the type of nanoparticle used, the relative orientation with respect to the nanoparticle, and the distance between the the nanoparticle and the molecular system. Additionally, we find indications that copper and/or titanium dioxide nanoparticles can lower the energy barrier of the back reaction for all of the studied systems without significantly lowering the storage capability of the systems. Consequently, the study shows that nanoparticles can potentially be employed in the optimization of molecular photoswitches towards solar energy storage.

AB - In this paper, we present an investigation concerning the prospects of using nanoparticles to improve solar energy storage properties of three different norbornadiene/quadricyclane derivatives. Computationally, we study how different nanoparticles influence the properties of the systems that relate to the storage of solar energy, namely, the storage energy and the back reaction barrier. Our approach employs hybrid quantum mechanical/molecular mechanical calculations in which the molecular systems are described using density functional theory while the nanoparticles are described using molecular mechanics. The interactions between the two subsystems are determined using polarization dynamics. The results show that the influence of the nanoparticles on the thermochemical properties largely depends on the type of nanoparticle used, the relative orientation with respect to the nanoparticle, and the distance between the the nanoparticle and the molecular system. Additionally, we find indications that copper and/or titanium dioxide nanoparticles can lower the energy barrier of the back reaction for all of the studied systems without significantly lowering the storage capability of the systems. Consequently, the study shows that nanoparticles can potentially be employed in the optimization of molecular photoswitches towards solar energy storage.

U2 - 10.1039/D2CP00226D

DO - 10.1039/D2CP00226D

M3 - Journal article

VL - 24

SP - 5506

EP - 5521

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

ER -