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Adsorption of Eu and Gd on high-charge micas as inner-sphere complexes.
J Colloid Interface Sci
January 2025
Departamento QUIPRE, Universidad de Cantabria, Avda. Los Castros 46 39005 Santander, Spain; Grupo de Nanomedicina, IDIVAL, Avda. Cardenal Herrera Oria s/n, 39011 Santander, Spain. Electronic address:
High-charge micas exhibit improved adsorption properties and are a promising alternative clay material for the engineered barrier in deep geological repositories. When combined with Eu cations, they serve as an in situ luminescent probe for tracking the physical-chemical changes occurring in this engineered barrier over the long term. Therefore, a better understanding of the local environment of the lanthanide is highly desirable to comprehend the specific behavior of these systems.
View Article and Find Full Text PDFExperimental Investigation of Cadmium Isotope Fractionation during Adsorption on Montmorillonite and Kaolinite.
Environ Sci Technol
January 2025
State Key Laboratory of Environmental Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, PR China.
Cadmium (Cd) isotopes have recently emerged as novel tracers of Cd sources and geochemical processes. Widespread clay minerals play a key role in Cd migration due to their strong adsorption capacity, but the mechanism of Cd isotope fractionation during adsorption onto clay minerals is poorly understood. Here, we experimentally investigated the adsorption mechanisms of Cd on montmorillonite (2:1) and kaolinite (1:1) by using extended X-ray absorption fine structure (EXAFS) spectroscopy.
View Article and Find Full Text PDFExploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from rSCAN-3c Composite-DFT Born-Oppenheimer Molecular Dynamics Studies.
ACS Omega
December 2024
Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos 62210, México.
Article Synopsis
- BOMD simulations were conducted to explore the structure and dynamics of hydration shells around five trivalent lanthanide ions at room temperature, revealing complexities in accurately classifying their molecular geometry.
- A cluster microsolvation approach was used, involving interactions of Ln ions (La, Nd, Gd, Er, Lu) with up to 27 water molecules, validating the effectiveness of the rSCAN-3c method in predicting average Ln-O distances and coordination numbers.
- The study found that the first hydration shells displayed significant dynamism with varying coordination geometries, highlighting the efficiency of microsolvation models in replicating the solvation structures of these rare-earth ions and improving understanding of water dynamics around them.
Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS.
J Phys Chem A
January 2025
Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information.
View Article and Find Full Text PDFEffects of Substrate Temperature on Optical, Structural, and Surface Properties of Metal-Organic Vapor Phase Epitaxy-Grown MgZnO Films.
Nanomaterials (Basel)
December 2024
State Key Laboratory of Intelligent Manufacturing Equipment and Technology, Huazhong University of Science and Technology, Wuhan 430074, China.
MgZnO possesses a tunable bandgap and can be prepared at relatively low temperatures, making it suitable for developing optoelectronic devices. MgZnO (~0.1) films were grown on sapphire by metal-organic vapor phase epitaxy under different substrate-growth temperatures of 350-650 °C and studied by multiple characterization technologies like X-ray diffraction (XRD), spectroscopic ellipsometry (SE), Raman scattering, extended X-ray absorption fine structure (EXAFS), and first-principle calculations.
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