title: Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation.
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, N2, CO2, CH4, n-C4H10, and i-C4H10. 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.
authors.affiliation: Université Lyon 1, CNRS, UMR 5256, IRCELYON, Institut de recherches sur la catalyse et l'environnement de Lyon, 2 avenue Albert Einstein, F-69626 Villeurbanne, France. david.farrusseng@ircelyon.univ-lyon1.fr
authors.forename: David
authors.initials: D
authors.lastname: Farrusseng
authors.forename: Cécile
authors.initials: C
authors.lastname: Daniel
authors.forename: Cyril
authors.initials: C
authors.lastname: Gaudillère
authors.forename: Ugon
authors.initials: U
authors.lastname: Ravon
authors.forename: Yves
authors.initials: Y
authors.lastname: Schuurman
authors.forename: Claude
authors.initials: C
authors.lastname: Mirodatos
authors.forename: David
authors.initials: D
authors.lastname: Dubbeldam
authors.forename: Houston
authors.initials: H
authors.lastname: Frost
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr