Identification of Metal–Organic
Framework Materials
for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed
Solution Theory (IAST) and Effects of Inaccessible Framework Regions
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Abstract
A collection of >3000 MOFs with experimentally confirmed
structures
were screened for performance in three binary separations: Ar/Kr,
Kr/Xe, and Xe/Rn. 70 materials were selected for further analysis,
and calculations were performed to account for inaccessible regions.
Single component GCMC calculations were performed to parametrize IAST
calculations on these 70 materials. An approach that avoids possible
imprecision in IAST due to curve-fitting of single component isotherms
is introduced. The precision of IAST for these gas pairs was confirmed
with extensive binary GCMC calculations. For each binary separation,
materials were identified with predicted performance that surpasses
the state of the art. A significant number of materials were found
to be “reverse selective” in the sense that a smaller
gas species is preferably adsorbed over a larger species. The physical
origin of this phenomenon is explained. The effect of temperature
on separation performance was also examined