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High Entropy: A General Strategy for Broadening the Operating Temperature of Magnetic Refrigeration.
J Am Chem Soc
January 2025
Department of Physical Chemistry, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Lattice distortion and disorder in the chemical environment of magnetic atoms within high-entropy compounds present intriguing issues in the modulation of magnetic functional compounds. However, the complexity inherent in high-entropy disordered systems has resulted in a relative scarcity of comprehensive investigations exploring the magnetic functional mechanisms of these alloys. Herein, we investigate the magnetocaloric effect (MCE) of the high-entropy intermetallic compound GdTbDyHoErCo.
View Article and Find Full Text PDFStructural studies of hydrated rare earth nitrates within the stereoatomic model of crystal structures.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
MIREA - Russian Technological University, 78 Vernadsky Avenue, Moscow, 119454, Russian Federation.
All crystal structures containing nitrate ions, water molecules and one of the rare earth (RE) metal atoms (La-Lu, Y, Sc) were extracted from the Inorganic Crystal Structure Database. The composition of the identified compounds is analyzed in terms of the number of coordinated and uncoordinated water molecules and nitrate ions. Among the resulting compounds, several isotypic and morphotropic series are observed.
View Article and Find Full Text PDFAtomic locations and adsorbate interactions of Al single and pair sites in H-ZSM-5 zeolite.
Science
January 2025
Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford, UK.
The distribution of substitutional aluminum (Al) atoms in zeolites affects molecular adsorbate geometry, catalytic activity, and shape and size selectivity. Accurately determining Al positions has been challenging. We used synchrotron resonant soft x-ray diffraction (RSXRD) at multiple energies near the Al K-edge combined with molecular adsorption techniques to precisely locate "single Al" and "Al pairs" in a commercial H-ZSM-5 zeolite.
View Article and Find Full Text PDFAtomic Imaging of the Surface Termination and Reconstruction of Low and High Index Iridium Oxide Surfaces and Insights into Their Facet-Dependent Oxygen Evolution Activities.
ACS Appl Mater Interfaces
January 2025
Institute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, Guangdong, PR China.
Resolving the atomic surface structure, particularly surface termination or reconstruction, is essential for understanding the catalytic properties of metal oxides. Although rutile phase iridium dioxide (IrO) is the state-of-the-art electrocatalyst for the oxygen evolution reaction (OER) in water splitting, the atomic-level surface structures of IrO remain largely unexplored, limiting our understanding of its facet-dependent OER activities. Herein, we perform aberration-corrected integrated differential phase contrast scanning transmission electron microscopy of the low- and high-index surface structures of spindle-shaped IrO nanorods and reveal distinct surface terminations and/or reconstructions on different surfaces.
View Article and Find Full Text PDFAccelerating Fock Build via Hybrid Analytical-Numerical Integration.
J Phys Chem A
January 2025
Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, P. R. China.
A hybrid analytical-numerical integration scheme is introduced to accelerate the Fock build in self-consistent field (SCF) and time-dependent density functional theory (TDDFT) calculations. To evaluate the Coulomb matrix [], the density matrix is first decomposed into two parts, the superposition of atomic density matrices and the rest = -. While [] is evaluated analytically, [] is evaluated fully numerically [with the multipole expansion of the Coulomb potential (MECP)] during the SCF iterations.
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