TY - JOUR
T1 - Impact of MOF defects on the binary adsorption of CO2 and water in UiO-66
AU - Hossain, Mohammad I.
AU - Cunningham, Jackson D.
AU - Becker, Tim M.
AU - Grabicka, Bogna E.
AU - Walton, Krista S.
AU - Rabideau, Brooks D.
AU - Glover, T. Grant
PY - 2019
Y1 - 2019
N2 -
Metal organic frameworks are frequently examined as potential solutions to complex gas phase separations problems. In many cases, the gas phase adsorption properties of these materials are quantified using single component gas adsorption isotherms and breakthrough experiments. In adsorption separations, however, it is common that the adsorbent participates in a multicomponent adsorption event. In the literature there is a general absence of multicomponent adsorption data with most data predicted via the Ideal Adsorbed Solution Theory or molecular simulations. Therefore, in this work, binary adsorption data of CO
2
and water on UiO-66 were measured experimentally using a volumetric method at three different water loadings. Molecular simulations of isotherms were compared to the experimental measurements and the impact of two different MOF defect sites on the multicomponent CO
2
/H
2
O adsorption behavior was determined. The experimental data show a slight enhancement of CO
2
loading when CO
2
is co-adsorbed with water, which is a result that was confirmed via molecular simulations. Also, the simulation results show that defect sites can have a greater influence on low-pressure CO
2
adsorption in MOFs than the co-adsorption of water. Furthermore, the simulations provide a molecular-level understanding of the role of these defects on the single and binary adsorption behavior.
AB -
Metal organic frameworks are frequently examined as potential solutions to complex gas phase separations problems. In many cases, the gas phase adsorption properties of these materials are quantified using single component gas adsorption isotherms and breakthrough experiments. In adsorption separations, however, it is common that the adsorbent participates in a multicomponent adsorption event. In the literature there is a general absence of multicomponent adsorption data with most data predicted via the Ideal Adsorbed Solution Theory or molecular simulations. Therefore, in this work, binary adsorption data of CO
2
and water on UiO-66 were measured experimentally using a volumetric method at three different water loadings. Molecular simulations of isotherms were compared to the experimental measurements and the impact of two different MOF defect sites on the multicomponent CO
2
/H
2
O adsorption behavior was determined. The experimental data show a slight enhancement of CO
2
loading when CO
2
is co-adsorbed with water, which is a result that was confirmed via molecular simulations. Also, the simulation results show that defect sites can have a greater influence on low-pressure CO
2
adsorption in MOFs than the co-adsorption of water. Furthermore, the simulations provide a molecular-level understanding of the role of these defects on the single and binary adsorption behavior.
KW - Co-adsorption
KW - CO
KW - Defect sites
KW - MOF
UR - http://www.scopus.com/inward/record.url?scp=85064080077&partnerID=8YFLogxK
U2 - 10.1016/j.ces.2019.03.053
DO - 10.1016/j.ces.2019.03.053
M3 - Article
AN - SCOPUS:85064080077
SN - 0009-2509
VL - 203
SP - 346
EP - 357
JO - Chemical Engineering Science
JF - Chemical Engineering Science
ER -