Heats of adsorption for seven gases in three metal - Organic frameworks: Systematic comparison of experiment and simulation

David Farrusseng*, Cécile Daniel, Cyril Gaudillère, Ugon Ravon, Yves Schuurman, Claude Mirodatos, David Dubbeldam, Houston Frost, Randall Q. Snurr

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

175 Scopus citations

Abstract

The heat of adsorption is an important parameter for gas separation and storage applications in porous materials such as metal-organic frameworks (MOFs). There are, however, few systematic studies available in the MOF literature. Many papers report results for only one MOF and often only for a single gas. In this work, systematic experimental measurements by TAP-2 are reported for the heats of adsorption of seven gases in three MOFs. The gases are Kr, Xe, N 2, CO 2, CH 4, n-C 4H 10, and i-C 4H 10. The MOFs studied are IRMOF-1, IRMOF-3, and HKUST-1. The data set provides a valuable test for molecular simulation. The simulation results suggest that structural differences in HKUST-1 experimental samples may lead to differing heats of adsorption.

Original languageEnglish (US)
Pages (from-to)7383-7388
Number of pages6
JournalLangmuir
Volume25
Issue number13
DOIs
StatePublished - Jul 7 2009

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

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