Precise regulation of active sites of MOFs for capture of iodine

Construction of zirconium/hafnium-oxo clusters based on a new protection-calix[8]arene

“…The calculation results indicated that the d-orbital of Zr is more involved in the interaction with I 2 , promoting its charge transfer with iodine. 38,39…”

Robust Zn(II)-Organic Framework for High Catalytic Activity on Cycloaddition of CO2 with Epoxides and Reversible Iodine Uptake

“…In the process of nuclear fuel reprocessing and nuclear accidents, capturing highly volatile radioactive iodine from tail gas is crucial to nuclear safety, environmental protection, public health, and the sustainable development of nuclear energy. − However, the latest scientific research proves that MOFs can be used as a kind of promising candidate for I 2 adsorption because of their large specific surface areas and Lewis acid/base sties, which are conducive for fast absorption and efficient storage. − In consideration of Lewis acid–base sites including Zn 2+ , free carboxyl groups, and large voids in the host frameworks, experiments were carried out to test the adsorptive function of NUC-69a as an adsorbent for I 2 molecules, which can freely enter the 10.0 × 7.6 Å 2 channels and potentially be concentrated through intermolecular force of Zn···I, π···I, O–H···I, and C–H···I. Referring to classical experiments, 50 mg of iodine was completely dissolved in 10 mL of hexane at ambient temperature to prepare the brown iodine solution, in which 50 mg of NUC-69a was introduced.…”

Analysis of Radioactive Iodine Trapping Mechanism by Zinc-Based Metal–Organic Frameworks with Various N-Containing Carboxylate Ligands

“…The content involved in this study is calculated using Materials Studio software, and other information can be found in the Supporting Information Section S2 . The equation below demonstrates the adsorption intensity of I 2 with MOF crystals. E ads = E normalI 2 @ MOFs − E normalI 2 − E MOFs E ads is the adsorption energy, E I2@MOFs , E I2 , and E MOFs are the total energy of iodine-loaded MOF, the total energy of I 2 , and the total energy of MOF, respectively.…”

“…The content involved in this study is calculated using Materials Studio software, and other information can be found in the Supporting Information Section S2. 48 The equation below demonstrates the adsorption intensity of I 2 with MOF crystals.…”