Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks

Yamil J. Colón, Stephen K. Brand, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Equilibrium molecular dynamics simulations were performed to calculate self, corrected, and transport diffusivities of H2 in the metal-organic frameworks NU-100 and UiO-68 with varying numbers of Mg alkoxide functionalizations per organic linker at 243 K. Preferred hydrogen siting locations, as well as H2-H2 radial distribution functions were calculated. Increasing functionalization leads to a decrease in the diffusivity values, especially at low hydrogen loadings. Although the functionalization effects on the mobility of hydrogen molecules are appreciable, diffusivity values are still large in all cases.

Original languageEnglish (US)
Pages (from-to)76-81
Number of pages6
JournalChemical Physics Letters
Volume577
DOIs
StatePublished - Jul 9 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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