Photon Energy Storage in Strained Cyclic Hydrazones: Emerging Molecular Solar Thermal Energy Storage Compounds

Qiu, Qianfeng; Yang, Sirun; Gerkman, Mihael A.; Fu, Heyifei; Aprahamian, Ivan; Han, Grace G. D.

doi:10.1021/jacs.2c05384

Cited by 52 publications

(56 citation statements)

References 48 publications

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“…The proposed PCMT mechanism is based on a conformational change around the single bonds. This is distinct from the reported mechanisms based on the double-bond E/Z isomerization [7][8][9][10][11][12][13][14][15][16][17][18] or the cleavage/formation of the -bond, 19 which has a high energy barrier for the backward reaction in the ground state. The corresponding barrier for SO is not high (calculated to be 6.86 kcal/mol in vacuum, Figure S11).…”

contrasting

confidence: 74%

“…Phase transitions, such as melting and crystallization, can induce drastic changes in the material properties. [1][2][3][4][5][6] In particular, the phenomenon of photoinduced crystal-melt transition (PCMT) [7][8][9][10][11][12][13][14][15][16][17][18][19] is extremely useful for applications such as photolithography, 11 thermal energy storage, [15][16][17][18] and light-melt adhesion. 12,13,20,21 However, the process, mechanism, and molecular design principles of PCMT remain largely unknown (Figure 1A).…”

mentioning

confidence: 99%

“…Using synchrotron radiation, Hoshino et al elucidated the structural features of an azobenzene derivative that shows PCMT. [8][9][10] However, PCMT has been observed only in three photochromic motifs: azobenzene, [7][8][9][10][11][12][13][14][15][16][17] hydrazone, 18 and spiropyran. 19 Moreover, owing to a lack of suitable methods/materials, there have been no studies on the real-time and molecular-level observation of the disordering PCMT process.…”

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confidence: 99%

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Light-melting Diketone Crystal with ON-OFF-ON Luminescence Evolution

Komura

Sotome

Miyasaka

et al. 2022

Preprint

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Crystal melting by light irradiation, that is, the phenomenon of photoinduced crystal-melt transition (PCMT), can dramatically change material properties with high spatiotemporal resolution. However, both the process and mechanism of PCMT remain unknown owing to a lack of suitable probes and the poor diversity of compounds exhibiting PCMT. Here, we report the first instance of PCMT with luminescence evolution. We show that a heteroaromatic 1,2-diketone crystal exhibits ON-OFF-ON luminescence changes under continuous ultraviolet irradiation, which can be ascribed to the sequential PCMT processes of crystal loosening and conformational isomerization before macroscopic melting. Single-crystal X-ray structural analysis, thermal analysis, and theoretical calculations of three diketones revealed that weak intermolecular interactions and the presence of a disordered layer in the crystal are essential for PCMT. Our results provide fundamental insights into the melting process of molecular crystals and should aid the molecular design of PCMT-active materials that are based on emissive compounds, as opposed to the classical molecular designing based on nonemissive photochromic scaffolds such as azobenzenes.

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confidence: 74%

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confidence: 99%

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confidence: 99%

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Light-melting Diketone Crystal with ON-OFF-ON Luminescence Evolution

Komura

Sotome

Miyasaka

et al. 2022

Preprint

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“…Over two-thirds of the energy produced in the U.S. does no useful work and is ultimately lost as heat . Technologies that can minimize these losses via the capture, storage, and reuse of heat have the potential to significantly improve the energy efficiency. − Thermal energy storage (TES) is one such technology. Globally, TES is projected to reduce energy costs and peak electrical power demand .…”

Section: Introductionmentioning

confidence: 99%

Discovery of Salt Hydrates for Thermal Energy Storage

2022

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Thermal energy storage (TES) has the potential to improve the efficiency of many applications but has not been widely deployed. The viability of a TES system depends upon the performance of its underlying storage material; improving the energy density of TES materials is an important step in accelerating the adoption of TES systems. For applications in thermochemical energy storage, salt hydrates are a promising class of materials due to their relatively high energy densities and their reversibility. Despite their promise, relatively few salt hydrates have been characterized, presenting the possibility that new hydrate compositions with superior properties may exist. Here, the energy densities, turning temperatures, and thermodynamic stabilities of 5292 hypothetical salt hydrates are predicted using highthroughput density functional theory calculations. The hydrates of several metal fluorides, including CaF 2 , VF 2 , and CoF 3 , are identified as stable TES materials with class-leading energy densities and operating temperatures suitable for use in domestic heating and intermediate-temperature applications. The promising performance of these materials is demonstrated at the system level by parameterizing an operating model of a solar thermal TES system with data from the new hydrates. Finally, machine learning models for salt hydrate thermodynamics are developed and used to identify design guidelines for maximizing the energy density. In total, the new materials and design rules reported here are expected to nurture the implementation of TES systems.

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“…1 Technologies that can minimize these losses via the capture, storage, and reuse of heat have the potential to significantly improve energy efficiency. [2][3][4] Thermal energy storage (TES) is one such technology. Globally, TES is projected to reduce energy costs and peak electrical power demand.…”

Section: Introductionmentioning

confidence: 99%

New Salt Hydrates for Thermal Energy Storage

Kiyabu

Girard

Siegel

2022

Preprint

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Thermal energy storage (TES) has the potential to improve the efficiency of many applications, but has not been widely deployed. The viability of a TES system depends upon the performance of its underlying storage material; improving the energy density of TES materials is an important step in accelerating the adoption of TES systems. Salt hydrates are a promising class of TES materials due to their relatively high energy densities and their reversibility. Despite their promise, relatively few salt hydrates have been characterized, presenting the possibility that new hydrate compositions with superior properties may exist. Here, the energy densities, turning temperatures, and thermodynamic stabilities of 5292 hypothetical salt hydrates are predicted using high-throughput density functional theory calculations. The hydrates of several metal-fluorides, including CaF2, VF2, and CoF3, are identified as new, stable TES materials with class-leading energy densities and operating temperatures suitable for use in domestic heating and intermediate-temperature applications. The promising performance of these materials is demonstrated at the system level by parameterizing an operating model of a solar thermal TES system with data from the new hydrates. Finally, machine learning models for salt hydrate thermodynamics are developed and used to identify design guidelines for maximizing energy density. In total, the new materials and design rules reported here are expected to foster the adoption of TES systems.

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Photon Energy Storage in Strained Cyclic Hydrazones: Emerging Molecular Solar Thermal Energy Storage Compounds

Cited by 52 publications

References 48 publications

Light-melting Diketone Crystal with ON-OFF-ON Luminescence Evolution

Light-melting Diketone Crystal with ON-OFF-ON Luminescence Evolution

Discovery of Salt Hydrates for Thermal Energy Storage

New Salt Hydrates for Thermal Energy Storage

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