- Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16
- Microporous and Mesoporous Materials
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
Molecular dynamics simulations of H-2 at 243 K in NU-100, UiO-68, and IRMOF-16 with zero, one, three, and six Mg alkoxide functional groups per linker were performed, revealing interesting behavior of the Maxwell-Stefan (M-S) diffusivity in these systems. A strong relationship between the isosteric heat of adsorption and the M-S diffusivity was found, with the M-S diffusivity decreasing exponentially with increasing heat of adsorption. The insights obtained may be valuable for future studies of diffusion and gas storage in nanoporous materials with strongly interacting functional groups.
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