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Understanding the origins of metal–organic framework/polymer compatibility

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Abstract

The microscopic interfacial structures for a series of metal–organic framework/polymer composites consisting of the Zr-based UiO-66 coupled with different polymers are systematically explored by applying a computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations. These predictions are correlated with experimental findings to unravel the structure–compatibility relationship of the MOF/polymer pairs. The relative contributions of the intermolecular MOF/polymer interactions and the flexibility/rigidity of the polymer with respect to the microscopic structure of the interface are rationalized, and their impact on the compatibility of the two components in the resulting composite is discussed. The most compatible pairs among those investigated involve more flexible polymers, i.e. polyvinylidene fluoride (PVDF) and polyethylene glycol (PEG). These polymers exhibit an enhanced contact surface, due to a better adaptation of their configuration to the MOF surface. In these cases, the irregularities at the MOF surface are filled by the polymer, and even some penetration of the terminal groups of the polymer into the pores of the MOF can be observed. As a result, the affinity between the MOF and the polymer is very high; however, the pores of the MOF may be sterically blocked due to the strong MOF/polymer interactions, as evidenced by UiO-66/PEG composites. In contrast, composites involving polymers that exhibit higher rigidity, such as the polymer of intrinsic microporosity-1 (PIM-1) or polystyrene (PS), present interfacial microvoids that contribute to a decrease in the contact surface between the two components, thus reducing the MOF/polymer affinity.

Graphical abstract: Understanding the origins of metal–organic framework/polymer compatibility

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Publication details

The article was received on 22 Sep 2017, accepted on 26 Oct 2017 and first published on 27 Oct 2017


Article type: Edge Article
DOI: 10.1039/C7SC04152G
Citation: Chem. Sci., 2018, Advance Article
  • Open access: Creative Commons BY license
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    Understanding the origins of metal–organic framework/polymer compatibility

    R. Semino, J. C. Moreton, N. A. Ramsahye, S. M. Cohen and G. Maurin, Chem. Sci., 2018, Advance Article , DOI: 10.1039/C7SC04152G

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