Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation.
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.
Farrusseng
David
D
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
Daniel
Cécile
C
Gaudillère
Cyril
C
Ravon
Ugon
U
Schuurman
Yves
Y
Mirodatos
Claude
C
Dubbeldam
David
D
Frost
Houston
H
Snurr
Randall Q
RQ