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Suppression of High Spin State of Mn for the Improvement of Mn-Based Materials in Rechargeable Batteries.
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December 2024
NanoScience Technology Center, University of Central Florida Orlando, Orlando, FL, 32826, USA.
Manganese-based materials are essential for developing safe, cost-effective, and environmentally sustainable rechargeable batteries, which are critical for advancing clean energy technologies. However, the high spin state of the Mn cation triggers a pronounced Jahn-Teller effect and phase transformations during cycling, leading to structural instability and reduced electrochemical performance of the Mn-based cathodes. This review provides a fundamental understanding of the Jahn-Teller effect, highlights recent strategies to mitigate the high spin state of Mn, and offers insights into future research directions aimed at overcoming the Jahn-Teller effect to enhance the performance of next-generation Mn-based cathodes for rechargeable batteries.
View Article and Find Full Text PDFConversion of Flexible Spin Crossover Metal-Organic Frameworks Macrocrystals to Nanocrystals Using Ultrasound Energy: A Study on Structural Integrity by MicroED and Charge-Transport Properties.
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December 2024
IMDEA Nanociencia, Ciudad Universitaria de Cantoblanco, C/ Faraday 9, Madrid, 28049, Spain.
Metal-Organic Frameworks (MOFs) attract attention for their intrinsic porosity, large surface area, and functional versatility. To fully utilize their potential in applications requiring precise control at smaller scales, it is essential to overcome challenges associated with their bulk form. This is particularly difficult for 3D MOFs with spin crossover (SCO) behavior, which undergo a reversible transition between high-spin and low-spin states in response to external stimuli.
View Article and Find Full Text PDFSpin Excitations of High Spin Iron(II) in Metal-Organic Chains on Metal and Superconductor.
Adv Sci (Weinh)
December 2024
Department of Physics, University of Basel, Klingelbergstrasse 82, Basel, 4056, Switzerland.
Many-body interactions in metal-organic frameworks (MOFs) are fundamental for emergent quantum physics. Unlike their solution counterpart, magnetization at surfaces in low-dimensional analogues is strongly influenced by magnetic anisotropy (MA) induced by the substrate and still not well understood. Here, on-surface coordination chemistry is used to synthesize on Ag(111) and superconducting Pb(111) an iron-based spin chain by using pyrene-4,5,9,10-tetraone (PTO) precursors as ligands.
View Article and Find Full Text PDFForce-Activated Spin-Crossover in Fe and Co Transition Metal Mechanophores.
Inorg Chem
December 2024
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Transition metal mechanophores exhibiting force-activated spin-crossover are attractive design targets, yet large-scale discovery of them has not been pursued due in large part to the time-consuming nature of trial-and-error experiments. Instead, we leverage density functional theory (DFT) and external force explicitly included (EFEI) modeling to study a set of 395 feasible Fe and Co mechanophore candidates with tridentate ligands that we curate from the Cambridge Structural Database. Among nitrogen-coordinating low-spin complexes, we observe the prevalence of spin crossover at moderate force, and we identify 155 Fe and Co spin-crossover mechanophores and derive their threshold force for low-spin to high-spin transition ().
View Article and Find Full Text PDFExperimental Spin State Determination of Iron(II) Complexes by Hirshfeld Atom Refinement.
Chemistry
December 2024
RWTH Aachen University: Rheinisch-Westfalische Technische Hochschule Aachen, Institute of Inorganic Chemistry, Landoltweg 1a, 52074, Aachen, GERMANY.
In this study, we present the first experimental determination of the spin state of transition metal complexes by using Hirshfeld Atom Refinement. For the demonstration, the two iron(II) complexes, (NH4)2Fe(SO4)2*6H2O and [Fe(pic)3]Cl2*EtOH were investigated. The method involves the refinement using wavefunctions of different spin multiplicity and comparison against experimental diffraction data by means of refinement indicators and residual electron density.
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