Investigation of Methane Adsorption in Strained IRMOF-1

Abstract : he effect of mechanical deformation of metal–organic frameworks on guest adsorption was investigated via a combination of molecular dynamics and grand-canonical Monte Carlo simulations. The volumetric uptake of methane benefited from compressive IRMOF-1, whereas deformation orientation influenced the gravimetric uptake of methane. The deformation structures of IRMOF-1 enlarged adsorption sites, which could be subsequently occupied by additional methane molecules. However, both the void fraction and internal surface area decreased in strained IRMOF-1. The rapid reduction of IRMOF-1 unit cell volume is due to its shear-collapse deformation mode, which contributed to enhanced volumetric uptake of methane in strained IRMOF-1. Hence, methane uptake in strained IRMOF-1 is expected to yield considerable benefits in engineering application of metal–organic frameworks (MOFs).
Type de document :
Article dans une revue
Domaine :
Liste complète des métadonnées
Contributeur : Odile Hennaut <>
Soumis le : mercredi 13 novembre 2019 - 08:28:46
Dernière modification le : jeudi 14 novembre 2019 - 01:26:59




Bin Zheng, Dong Tian, Li Zhang, Xuezhao Zheng, Changchun Liu, et al.. Investigation of Methane Adsorption in Strained IRMOF-1. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (40), pp.24592-24597. ⟨10.1021/acs.jpcc.9b06960⟩. ⟨hal-02360716⟩



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