Precise regulation of active sites of MOFs for capture of iodine

Yu, Rui-Li; Li, Qian-Fan; Li, Zhen-Le; Xia, Liangzhi

doi:10.1016/j.jece.2022.108779

Cited by 11 publications

(6 citation statements)

References 46 publications

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“…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…”

Section: Resultsmentioning

confidence: 99%

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

Wang,

Hou

2024

Dalton Trans.

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“…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…”

Section: Resultsmentioning

confidence: 99%

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

Wang,

Hou

2024

Dalton Trans.

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“…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.…”

Section: Resultsmentioning

confidence: 99%

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

Liu

Chen

Fan

et al. 2023

Crystal Growth & Design

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Increasingly serious natural disasters caused by excessive CO2 emission have given birth to a series of carbon-neutral technologies, among which the chemical transformation of CO2 catalyzed by metal–organic framework (MOF)-based catalysts has become a focus. Herein, the self-assembly of zinc(II) cation and designed flexible multifunctional ligand of 1,3-di(5,6-dicarboxylbenzimidazol-1-ylmethyl)benzene (H4DDBB) generated a highly robust microporous material of {[Zn(H2DDBB)]·2NMP} n (NUC-69) with 1D rectangle open channels (10.0 × 7.6 Å2). Because the inner wall of voids is densely functionalized by free −COOH groups, Nimidazole atoms, and tetra-coordinated open metal sites, activated NUC-69a exhibits high catalytic performance on the cycloaddition reactions of CO2 with epoxides under mild conditions with high turnover number and turnover frequency. In addition, NUC-69a can be used as an efficient iodine adsorbent with a maximum adsorption capacity of 0.94 g/g (4.26 I2 molecules per formulation unit) and 1.28 g/g (5.81 I2 molecules per formulation unit) in hexane solution and the volatilization phase. Hence, this work provides a productive insight into the design of multifunctional microporous MOFs by enhancing the types of active sites, which makes the developed materials a broader application prospect.

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“…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.…”

Section: Materials and Testsmentioning

confidence: 99%

“…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.…”

Section: Molecular Simulation Calculationsmentioning

confidence: 99%

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

et al. 2023

ACS Appl. Mater. Interfaces

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This study aimed to develop effective adsorbents for capturing radioactive iodine in nuclear power waste gas. Two zinc metal−organic frameworks (Zn-MOFs) were synthesized and found to have favorable properties such as a large surface area, thermal stability, surface rich in π-electron-containing nitrogen, and redox potential. Adsorption experiments revealed maximum capacities of 1.25 and 1.96 g g −1 for the MOFs at 75 °C, with the pseudo-second-order kinetic model fitting the data well. The Langmuir equation provided a better fit in cyclohexane, with maximum adsorption amounts of 249 and 358 mg g −1 for Zn-MOF-1 and Zn-MOF-2, respectively. The MOFs were also stable during six cycles of adsorption and desorption. Furthermore, electron transfer occurred due to the synergistic adsorption of Zn, N, and O atoms, resulting in the conversion of some iodine to polyiodide. Zn-MOF-2 exhibited better chemisorption than Zn-MOF-1 due to a smaller highest occupied molecular orbital (HOMO)−lowest unoccupied molecular orbital (LUMO) gap. Notably, it was discovered that N-containing radicals had stronger interactions with iodine compared to radicals without N. These findings provide valuable insights into MOF synthesis and environmental protection.

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Precise regulation of active sites of MOFs for capture of iodine

Cited by 11 publications

References 46 publications

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

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

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

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

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Precise regulation of active sites of MOFs for capture of iodine

Cited by 11 publications

References 46 publications

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

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

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

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

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