Density functional theory and EXAFS spectroscopy studies of formamidoxime intercalated molybdenum disulfide for the removal of Eu(III) and U(VI)

Journal of Materials Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Controlling radioactive pollution is crucial for the sustainable development of nuclear energy.

Language: Английский

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Bayesian Optimized Crystallization of a Hydroxamate‐Functionalized Covalent Organic Framework for Enhanced Uranyl Uptake

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 24, 2025

To address the synthetic challenge of covalent organic frameworks (COFs), especially those with interfering functional groups, a Bayesian optimization (BO) centered approach is developed and implemented. Specifically, crystallinity index for well-known TAPB-PDA COF improved by ≈80% via one-round proof-of-concept BO. For more complicated task toward preparation hydroxamate-functionalized TpPa COF, where improvement both selectivity (against crystalline byproduct) needed, an efficient protocol comprising 6 BO iterations (with 5 experiments each) from initial 64-experiment dataset successfully developed. The namely SUM-99 (SUM = Sichuan University Materials), enhanced crystallinity, subsequently demonstrated to be effective, reversible, selective sorbent aquatic uranyl uptake. importance reflecting power BO, showcased 23.7% increase in adsorption capacity. Therefore, toolkit presented evolution conditions, higher performances downstream applications.

Language: Английский

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A Scalar Relativistic DFT Study on the Complexation Behavior and Selective Separation of Th(IV)/U(VI) With Four Amide Ligands Containing N‐Heterocycles

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(5)

Published: April 8, 2025

ABSTRACT Achieving efficient separation of thorium and uranium is one the main technical challenges for nuclear fuel cycle thorium‐based molten salt reactors. In this work, scalar relativistic density functional theory (DFT) calculations were adopted to deeply unravel complexation behaviors selectivity Th 4+ /UO 2 2+ with four amide ligands L A , B C D containing N ‐heterocycles. The analyses dihedral angle, bond length, WBIs, IGMH, ETS‐NOCV indicated that more likely coordinate in gas phase interactions between metal ions carbonyl oxygens stronger than those pyridine nitrogen atoms. QTAIM analysis showed metal‐O/N bonds typical coordination bonds, EDA revealed electrostatic orbital provided major contributions attractive interaction. thermodynamic study exhibited had ability was closely related solvent types. It easier bind solvents hydroxyl (as water, 1‐butanol,1‐shexanol, 1‐octanol). However, preferential UO without group nitrobenzene, acetone, cyclohexanone, methyl benzoate). coefficients these generally over 98%. This work not only provides theoretical insights (IV)/U(VI) based on PBIMO but also offers an effective strategy

Language: Английский

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Design of some ferrite-based nanoparticles for uranium removal from Sella leach liquor

International Journal of Environmental & Analytical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 27

Published: Nov. 19, 2024

Uranium is a non-biodegradable, toxic and radioactive inorganic pollutant that can cause serious human health impacts. This work aims to dip magnesium lanthanum in ferrite nanoparticles study their ability bind uranium ions from leach liquor. MgFe2O4, LaFe2O4 CeFe2O4 nano-adsorbents were synthesised characterised. Comparative studies of sorption on the achieved through series experiments at different adsorption conditions. The results show fast (with high efficiency 86.4 91.6), which reflects higher affinities towards ions. There clear improvement capacities for binding systems temperatures. maximum capacity was obtained pH 5, 0.5 g/L (S/L), 400 mg/L (Ci), 333 K 90 min. are 160.4, 118.8 129.2 mg/g, respectively. assessment kinetic, isotherm thermodynamic models studied evaluate reliability accuracy these predicting behaviour onto used under various outcome confirms hypothesis Elovich, pseudo-second order, Bangham, Langmuir, Dubinin Radushkevich describe process. Additionally, it suggests removal by takes place endothermic spontaneous physio-chemical reactions. (115.7–142.3 mg/g) (78.1–81.7%) uranium-containing samples. These confirm affinity media.

Language: Английский

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Construction of nitrogen-rich groups @ zirconium-based metal-organic frameworks for efficient iodine capture

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 355, P. 129646 - 129646

Published: Sept. 13, 2024

Language: Английский

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Effects of different covalent organic frameworks structures on radioactive iodine adsorption

Journal of environmental chemical engineering, Journal Year: 2024, Volume and Issue: 12(6), P. 114193 - 114193

Published: Sept. 19, 2024

Language: Английский

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Nanocolloids in the soil environment: Transformation, transport and ecological effects

Environmental Research, Journal Year: 2024, Volume and Issue: 262, P. 119852 - 119852

Published: Aug. 27, 2024

Language: Английский

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Engineered ε-Polylysine hydrochloride aerogel with tailored hierarchical structure and affinity sites for efficient iodide removal from concentrated algae juice

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 156818 - 156818

Published: Oct. 1, 2024

Language: Английский

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Efficient capture of thorium ions by the hydroxyl-functionalized sp2c-COF through nitrogen-oxygen cooperative mechanism

Green Chemical Engineering, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 1, 2024

Language: Английский

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Efficient removal and stable immobilization of Cs+ by silica-based ammonium phosphomolybdate and geopolymer

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 158354 - 158354

Published: Dec. 1, 2024

Language: Английский

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