Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16

Yamil J. Colón, Rajamani Krishna*, Randall Q. Snurr

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Molecular dynamics simulations of H2 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.

Original languageEnglish (US)
Pages (from-to)190-196
Number of pages7
JournalMicroporous and Mesoporous Materials
Volume185
DOIs
StatePublished - Feb 1 2014

Keywords

  • Diffusion
  • Heat of adsorption
  • Hydrogen
  • Loading dependence
  • Metal-organic frameworks

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

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