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DFT-Based Polarizable Ion Models for Molten Rare-Earth Chlorides: From Lanthanum to Europium.
J Phys Chem B
January 2025
Sorbonne Université, CNRS, Physicochimie des Électrolytes et Nanosystèmes Interfaciaux, F-75005 Paris, France.
We developed a systematic polarizable force field for molten trivalent rare-earth chlorides, from lanthanum to europium, based on first-principle calculations. The proposed model was employed to investigate the local structure and physicochemical properties of pure molten salts and their mixtures with sodium chloride. We computed densities, heat capacities, surface tensions, viscosities, and diffusion coefficients and disclosed their evolution along the lanthanide series, filling the gaps for poorly studied elements, such as promethium and europium.
View Article and Find Full Text PDFFlux Synthesis of A-site Disordered Perovskite LaMTiO (M═Li, Na, K) Nanorods Tailored for Solid Composite Electrolytes.
Adv Sci (Weinh)
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
Inorganic fillers play an important role in improving the ionic conductivity of solid composite electrolytes (SCEs) for Li-ion batteries. Among inorganic fillers, perovskite-type lithium lanthanum titanate (LLTO) stands out for its high bulk Li conductivity on the order of 10 S cm at room temperature. According to a literature survey, the optimal LLTO filler should possess the following characteristics: i) a single-crystal structure to minimize grain boundaries; ii) a small particle size to increase the filler/polymer interface area; iii) a 1D morphology for efficient interface channels; and iv) cubic symmetry to facilitate rapid bulk Li diffusion within the filler.
View Article and Find Full Text PDFModular Synthesis of Monoanionic PN Ligands Leads to Unexpected Structural Diversity in Lanthanum Chemistry.
Inorg Chem
October 2024
Faculty of Chemistry and Pharmacy, Institute of General, Inorganic and Theoretical Chemistry, Leopold-Franzens-University Innsbruck, Innrain 80-82, 6020 Innsbruck, Austria.
We report a new synthetic entry to a series of -substituted anilidophosphine ligands (short HPN, R = pTol (), 3,5-dimethylphenyl (), 3,5-bis(trifluoromethyl)phenyl (), 2-methoxyphenyl (), diisopropylphenyl (), and adamantyl ()), allowing a detailed tuning of their steric (and electronic) properties. could be converted into their lithium salts , which are effective precursors for salt metathesis reactions. The new ligands are used for the synthesis of an array of lanthanide complexes using LaCl(THF) as a precursor.
View Article and Find Full Text PDFMetadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics.
Chem Sci
September 2024
Chemical Sciences and Engineering Division, Argonne National Laboratory 9700 S Cass Ave Lemont IL 60439 USA
Article Synopsis
- The study explores lanthanide ion solvation chemistry in nonaqueous environments, which is important for improving separation methods of these materials.
- Using classical molecular dynamics simulations and experimental spectroscopy, researchers mapped the solvation free energy landscapes of lanthanide salts with a specific extractant.
- The findings reveal that solvation behavior and ligand crowding can influence extraction trends, suggesting a need to consider multiple solvation structures instead of focusing on just the lowest-energy configuration.
Lanthanum(III)-amino acid chelate mitigates copper(II) stress in rice (Oryza sativa).
Sci Rep
September 2024
Environmental Monitoring Station of Suzhou City, Suzhou, 215013, China.
Lanthanum (La(III)) is recognized for its ability to mitigate heavy metal stress in plants. However, the inorganic La(III) salts and lanthanum oxide nanoparticles (LaO NPs) extensively used in agriculture are prone to soil immobilization, thereby compromising their bioavailability and posing environmental risks. This study synthesized and characterized the lanthanum(III)-amino acid chelate (La(III)-AA) from soybean protein isolate (SPI) hydrolysates.
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