Comment on "Volume shrinkage of metal organic framework host induced by the dispersive attraction of guest gas molecules"

Abstract : In a recent paper, Joo et al. report from density functional theory calculations that H2 adsorption in MOF-5 lead to a contraction of the metal-organic framework's unit cell. The authors contrast that finding with "the intuition that gas adsorption in a confined system (e.g., pores in a material) increases internal pressures and then leads to volumetric expansion", and describe the contraction as extraordinary. We would like to point out in this comment that adsorption-induced contraction of microporous materials is actually a very generic phenomenon, which has been demonstrated experimentally in a large range of microporous materials and explained theoretically. At the same time, we would like to acknowledge that the authors should be credited for demonstrating this effect on the MOF-5 framework and characterizing its extent (of the order of 1% in volume). This is not atypical, if somewhat large, for inorganic microporous materials like zeolites, but small compared to metal-organic frameworks that show adsorption-induced structural transitions, such as the "breathing" MIL-53 (∆V/V ~ 40%).
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Submitted on : Sunday, April 28, 2019 - 10:18:55 AM
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François-Xavier Coudert, Alain Fuchs, Alexander Neimark. Comment on "Volume shrinkage of metal organic framework host induced by the dispersive attraction of guest gas molecules". Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (9), pp.4394. ⟨10.1039/C3CP54042A⟩. ⟨hal-02113188⟩

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