Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles

Publikation: Bidrag til tidsskriftTidsskriftartikelfagfællebedømt

Standard

Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles. / Hillers-bendtsen, Andreas Erbs; Johansen, Magnus Bukhave; Mikkelsen, Kurt V.

I: Physical Chemistry Chemical Physics, Bind 23, Nr. 22, 2021, s. 12889–12899.

Publikation: Bidrag til tidsskriftTidsskriftartikelfagfællebedømt

Harvard

Hillers-bendtsen, AE, Johansen, MB & Mikkelsen, KV 2021, 'Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles', Physical Chemistry Chemical Physics, bind 23, nr. 22, s. 12889–12899. https://doi.org/10.1039/D0CP02893B

APA

Hillers-bendtsen, A. E., Johansen, M. B., & Mikkelsen, K. V. (2021). Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles. Physical Chemistry Chemical Physics, 23(22), 12889–12899. https://doi.org/10.1039/D0CP02893B

Vancouver

Hillers-bendtsen AE, Johansen MB, Mikkelsen KV. Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles. Physical Chemistry Chemical Physics. 2021;23(22):12889–12899. https://doi.org/10.1039/D0CP02893B

Author

Hillers-bendtsen, Andreas Erbs ; Johansen, Magnus Bukhave ; Mikkelsen, Kurt V. / Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles. I: Physical Chemistry Chemical Physics. 2021 ; Bind 23, Nr. 22. s. 12889–12899.

Bibtex

@article{54196f3982074b5896bb641b1d6a78a2,
title = "Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles",
abstract = "We investigate the effects of nanoparticles on molecular solar thermal energy storage systems and how one can tune chemical reactivities of a molecular photo- and thermoswitch by changing the nanoparticles. We have selected the dihydroazulene/vinylheptafulvene system to illustrate the effects of the nanoparticles on the chemical reactivities of the molecular photo- and thermoswitch. We have utilized the following nanoparticles: a TiO2 nanoparticle along with nanoparticles of gold, silver and copper. We calculate the rate constants for the release of the thermal energy utilizing a QM/MM method coupled to a transition state method. The molecular systems are described by density functional theory whereas the nanoparticles are given by molecular mechanics including electrostatic and polarization dynamics. In order to investigate whether the significant stabilization of the transitions state provided by the nanoparticles is general to the DHA/VHF system, we calculated the transition state rate constant of the parent- and 3-amino-substituted-DHA/VHF systems at 298.15 K in the four different orientations and at the three different separations. We observe that the transition state rate constant of the parent system is only increased as the cyano groups are oriented towards the nanoparticle while the presence of the nanoparticle actually impedes the reactions using the three other orientations. On the other hand, for the substituted system the nanoparticle generally leads to a significant increase in the rate of the reaction. We find that the nanoparticles can have a substantial effect on the calculated rate constants. We observe, depending on the nanoparticle and the molecular orientation, increases of the rate constants by a factor of 106. This illustrates the prospects of utilizing nanoparticles for controlling the release of the stored thermal energy.",
author = "Hillers-bendtsen, {Andreas Erbs} and Johansen, {Magnus Bukhave} and Mikkelsen, {Kurt V.}",
year = "2021",
doi = "10.1039/D0CP02893B",
language = "English",
volume = "23",
pages = "12889–12899",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "22",

}

RIS

TY - JOUR

T1 - Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles

AU - Hillers-bendtsen, Andreas Erbs

AU - Johansen, Magnus Bukhave

AU - Mikkelsen, Kurt V.

PY - 2021

Y1 - 2021

N2 - We investigate the effects of nanoparticles on molecular solar thermal energy storage systems and how one can tune chemical reactivities of a molecular photo- and thermoswitch by changing the nanoparticles. We have selected the dihydroazulene/vinylheptafulvene system to illustrate the effects of the nanoparticles on the chemical reactivities of the molecular photo- and thermoswitch. We have utilized the following nanoparticles: a TiO2 nanoparticle along with nanoparticles of gold, silver and copper. We calculate the rate constants for the release of the thermal energy utilizing a QM/MM method coupled to a transition state method. The molecular systems are described by density functional theory whereas the nanoparticles are given by molecular mechanics including electrostatic and polarization dynamics. In order to investigate whether the significant stabilization of the transitions state provided by the nanoparticles is general to the DHA/VHF system, we calculated the transition state rate constant of the parent- and 3-amino-substituted-DHA/VHF systems at 298.15 K in the four different orientations and at the three different separations. We observe that the transition state rate constant of the parent system is only increased as the cyano groups are oriented towards the nanoparticle while the presence of the nanoparticle actually impedes the reactions using the three other orientations. On the other hand, for the substituted system the nanoparticle generally leads to a significant increase in the rate of the reaction. We find that the nanoparticles can have a substantial effect on the calculated rate constants. We observe, depending on the nanoparticle and the molecular orientation, increases of the rate constants by a factor of 106. This illustrates the prospects of utilizing nanoparticles for controlling the release of the stored thermal energy.

AB - We investigate the effects of nanoparticles on molecular solar thermal energy storage systems and how one can tune chemical reactivities of a molecular photo- and thermoswitch by changing the nanoparticles. We have selected the dihydroazulene/vinylheptafulvene system to illustrate the effects of the nanoparticles on the chemical reactivities of the molecular photo- and thermoswitch. We have utilized the following nanoparticles: a TiO2 nanoparticle along with nanoparticles of gold, silver and copper. We calculate the rate constants for the release of the thermal energy utilizing a QM/MM method coupled to a transition state method. The molecular systems are described by density functional theory whereas the nanoparticles are given by molecular mechanics including electrostatic and polarization dynamics. In order to investigate whether the significant stabilization of the transitions state provided by the nanoparticles is general to the DHA/VHF system, we calculated the transition state rate constant of the parent- and 3-amino-substituted-DHA/VHF systems at 298.15 K in the four different orientations and at the three different separations. We observe that the transition state rate constant of the parent system is only increased as the cyano groups are oriented towards the nanoparticle while the presence of the nanoparticle actually impedes the reactions using the three other orientations. On the other hand, for the substituted system the nanoparticle generally leads to a significant increase in the rate of the reaction. We find that the nanoparticles can have a substantial effect on the calculated rate constants. We observe, depending on the nanoparticle and the molecular orientation, increases of the rate constants by a factor of 106. This illustrates the prospects of utilizing nanoparticles for controlling the release of the stored thermal energy.

U2 - 10.1039/D0CP02893B

DO - 10.1039/D0CP02893B

M3 - Journal article

VL - 23

SP - 12889

EP - 12899

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 22

ER -

ID: 271545982