Competitive sorption of molecular
iodine gas from a mixed stream
containing iodine and water vapor is identified and characterized
for the hydrophilic Cu-BTC metal–organic framework. By combining
simulation (Grand Canonical Monte Carlo and molecular dynamics simulations)
with crystallography (high-energy synchrotron-based powder X-ray diffraction
data and pair distribution function analyses), we show that I2 substantially adsorbs, in preference to water vapor, into
two principal areas. First, it adsorbs in the smallest cage close
to the copper paddle wheel. Second, it adsorbs within the main pore
with close interactions with the benzene tricarboxylate organic linker.
Analysis suggests that I2 forms an effective hydrophobic
barrier to minimize water sorption. The finding is relevant to mixed
gas streams in nuclear energy industrial processes and accident remediation.
This also represents the highest reported I2 sorption by
a metal–organic framework (175 wt % I2 or
3 I/Cu).
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