The harmful effects of iodine in nuclear waste gas on humans and the environment, as well as the high kinetic energy of iodine molecules caused by the high-temperature environment, make it very important to develop and produce adsorbents with many active sites. The performance and mechanism of iodine capture by MOF-5 were investigated by experiments and molecular simulations for environmental protection. It was found that the synthesized MOF-5 can remove iodine from the gas phase and cyclohexane solution, with a high iodine capture capacity (0.63 g g-1) at 75 ℃. The cycling test illustrated the better recoverability and stability of MOF-5. The iodine capture capacity of MOF-5 in the liquid phase was 155 mg g-1, which is not the same as that of iodine in the gas phase. The multi-scale mechanistic analysis revealed that the adsorption process of MOF-5 on iodine was dominated by chemisorption, and the efficient capture of iodine was achieved by the co-adsorption of the central metal Zn atom and the tetrahedral apex O atom of MOF-5. This study provides insight into the iodine trapping process and adsorption mechanism, which is instructive for environmental protection engineering.
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