Insights into the thermal conductivity of MOF-5 from first principles

Zhang, Shenglong; Liu, Jian

doi:10.1039/d1ra07022c

Cited by 11 publications

(10 citation statements)

References 45 publications

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“…In this context, Figure 3a shows for the prototypical case of IRMOF-1 that the vibrational frequencies at Γ (the center of the first Brillouin zone) in the entire spectral region agree very well between FF and DFT calculations. This agreement is still good when zooming into the low-frequency region, which comprises the phonons that are most important for thermal transport (see Figure 3b) [36]. A similarly good performance of the force fields is observed for the other MOFs, as shown in Figure S4 in the Supplementary Materials.…”

Section: Assessing the Employed Force Fieldssupporting

confidence: 64%

“…Conversely, the interpenetration of frameworks results in materials whose thermal conductivities are essentially the sums of those of the sub-systems [34]. Additionally, the impact of phonon scattering rates on the MOFs' thermal conductivities was studied for a variety of MOFs [35][36][37]. Changes in the phonon scattering behavior are also key to understanding variations in thermal conductivities due to different functional groups in the linkers of zeolitic imidazolate framework 8 (ZIF-8) systems [38].…”

Section: Introductionmentioning

confidence: 99%

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Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks

et al. 2022

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Metal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties. Nevertheless, detailed relationships between the chemical structure of MOFs and their thermal conductivities are still largely missing. To lay the foundations for developing such relationships, we performed non-equilibrium molecular dynamics simulations to analyze heat transport in a selected set of materials. In particular, we focus on the impact of organic linkers, the inorganic nodes and the interfaces between them. To obtain reliable data, great care was taken to generate and thoroughly benchmark system-specific force fields building on ab-initio-based reference data. To systematically separate the different factors arising from the complex structures of MOF, we also studied a series of suitably designed model systems. Notably, besides the expected trend that longer linkers lead to a reduction in thermal conductivity due to an increase in porosity, they also cause an increase in the interface resistance between the different building blocks of the MOFs. This is relevant insofar as the interface resistance dominates the total thermal resistance of the MOF. Employing suitably designed model systems, it can be shown that this dominance of the interface resistance is not the consequence of the specific, potentially weak, chemical interactions between nodes and linkers. Rather, it is inherent to the framework structures of the MOFs. These findings improve our understanding of heat transport in MOFs and will help in tailoring the thermal conductivities of MOFs for specific applications.

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Section: Assessing the Employed Force Fieldssupporting

confidence: 64%

Section: Introductionmentioning

confidence: 99%

Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks

et al. 2022

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“…In addition, we have compared the lattice thermal conductivity of the h-B 3 O nanosheet with that of other porous materials at room temperature. It was found that h-B 3 O has a high lattice thermal conductivity at low temperatures, in particular, its lattice thermal conductivity at room temperature is 46 W m −1 K −1 , which is much higher than that of recently reported porous materials such as g-C 3 N 4 (17 W m −1 K −1 ), 75 COF-1 (1.73 W m −1 K −1 ), 76 MOF-5 (0.33 W m −1 K −1 ), 77 etc. To sum up, our study shows that the h-B 3 O nanosheet has excellent thermal transport properties, which is conducive to the fast adsorption and release of H 2 molecules, and is an excellent candidate for reversible hydrogen storage at ambient conditions.…”

Section: Resultsmentioning

confidence: 99%

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

Zhang

2022

J. Phys. Chem. C

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Here, we investigate the hydrogen storage performance of Li alkali metal-shrouded two-dimensional (2D) honeycomb borophene oxide (h-B 3 O) using the Tkatchenko−Scheffler method, an accurate and parameter-free method to determine the long-range van der Waals interactions. Each Li atom can strongly bind three H 2 molecules to the substrate with an average adsorption energy of −0.22 eV/H 2 , and the theoretical weight density of the Li-shrouded h-B 3 O structure can reach 9.84 wt %. In particular, a maximum hydrogen storage capacity of 12.71 wt % is achievable by moderately increasing the external pressure. Lattice thermal conductivity calculations show efficient thermal transport and good adsorption/desorption behavior of H 2 molecules. Furthermore, the study of possible defects in the material showed that the hydrogen storage performance of the Li-shrouded h-B 3 O nanosheet is insensitive to the presence of defects in the material, which has important implications for its experimental synthesis. Our findings indicate that Li-shrouded 2D h-B 3 O is a promising material for reversible H 2 storage.

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“…Lattice dynamics serves as a pivotal component in elucidating the dynamic and thermodynamic properties of materials, including thermal conductivity, − thermal expansion, − heat capacity, vibrational energy and entropy, and characteristics related to structural phase transformations. − The concept of phonons, as an analogue of vibrational modes in molecules, has been introduced as correlated vibrations of atoms in crystalline materials. Phonons are described as collective, quantized lattice vibrations, providing a framework for understanding the dynamics within solid materials .…”

Section: Introductionmentioning

confidence: 99%

Correlating Phonons and Deformations: A Method for Structural Phase Transformation Analysis in Metal–Organic Frameworks

Formalik,

Fischer,

Kuchta

2023

Crystal Growth & Design

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Insights into the thermal conductivity of MOF-5 from first principles

Abstract: The mechanism of thermal transport in MOF-5 and the tailoring strategies of thermal conductivity κ via metal substitution and strain engineering were investigated by first-principles calculations.

Cited by 11 publications

References 45 publications

Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks

Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

Correlating Phonons and Deformations: A Method for Structural Phase Transformation Analysis in Metal–Organic Frameworks

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