Issue 1, 2017

Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

Abstract

We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metal-organic frameworks (MOFs) containing adsorbed gas using molecular simulations. With no gas present, the thermal conductivity decreases with increasing pore size. In the presence of adsorbed gas, MOFs with smaller pores experience reduced thermal conductivity due to phonon scattering introduced by gas–crystal interactions. In contrast, for larger pores (>1.7 nm), the adsorbed gas does not significantly affect thermal conductivity. This difference is due to the decreased probability of gas–crystal collisions in larger pore structures. In contrast to MOFs with simple cubic pores, the thermal conductivity in structures with triangular and hexagonal pore channels exhibits significant anisotropy. For different pore geometries at the same atomic density, hexagonal channel MOFs have both the highest and lowest thermal conductivities, along and across the channel direction, respectively. In the triangular and hexagonal channeled structures, the presence of gas molecules has different effects on thermal conductivity along different crystallographic directions.

Graphical abstract: Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

Supplementary files

Article information

Article type
Edge Article
Submitted
17 Aug 2016
Accepted
06 Sep 2016
First published
07 Sep 2016
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2017,8, 583-589

Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

H. Babaei, A. J. H. McGaughey and C. E. Wilmer, Chem. Sci., 2017, 8, 583 DOI: 10.1039/C6SC03704F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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