Abstract
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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