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Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-MoCS-MXene: the synergistic effect of single-atom Fe and heteroatom.
Mater Horiz
January 2025
Institute of Biomass Engineering, Key Laboratory of Energy Plants Resource and Utilization, Ministry of Agriculture and Rural Affairs, South China Agricultural University, Guangzhou, 510642, China.
Conversion of nitrogen (N) to ammonia (NH) is a significant process that occurs in environment and in the field of chemistry, but the traditional NH synthesis method requires high energy and pollutes the environment. In this work, the charge, orbital and spin order of the single-atom Fe loaded on heteroatom (X) doped-MoCS (X = B, N, O, F, P and Se) and its synergistic effect on electrochemical nitrogen reduction reaction (eNRR) were investigated using well-defined density functional theory (DFT) calculations. Results revealed that the X-element modified the charge loss capability of Fe atoms and thereby introduced a net spin through heteroatom doping, resulting in the magnetic moment modulation of Fe.
View Article and Find Full Text PDFStructural, elastic, electronic, magnetic and thermal properties of XFeO (X = mg, ca and Sr) materials.
Sci Rep
January 2025
Applied Optics Laboratory, Institute of Optics and Precision Mechanics, University Setif 1, Setif, 19000, Algeria.
This prediction evaluates the different physical characteristics of magnetic materials XFeO (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds XFeO (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium.
View Article and Find Full Text PDFField switching of microfabricated metamagnetic FeRh MRI contrast agents.
Sci Rep
January 2025
Laboratory of Functional and Molecular Imaging, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD, 20892, USA.
In a step towards generating switchable MRI cellular labels, we demonstrate in-situ field switching of micron scale metamagnetic Iron-Rhodium (FeRh) thin film particles. A thin-film (200 nm) FeRh sample was fabricated and patterned into an array of progressively smaller squares with sizes ranging from 500 μm down to 1 μm. The large first order phase change from antiferromagnetic to ferromagnetic state was characterized using vibrating sample magnetometry, magnetic force microscopy, and MRI.
View Article and Find Full Text PDFA Triangular Frustrated Eu(II)-Organic Framework for Sub-Kelvin Magnetic Refrigeration.
J Am Chem Soc
January 2025
Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
Attaining sub-Kelvin temperatures remains technologically challenging and often relies on the scarce resource He, unless employing adiabatic demagnetization refrigeration. Herein, the active coolant typically consists of weakly coupled paramagnetic ions, whose magnetic interaction strengths are comparable in energy to the relevant temperature regime of cooling. Such interactions depend strongly on inter-ion distances, fundamentally hindering the realization of dense coolants for sub-Kelvin refrigeration.
View Article and Find Full Text PDFReview of honeycomb-based Kitaev materials with zigzag magnetic ordering.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.
The search for a Kitaev quantum spin liquid in crystalline magnetic materials has fueled intense interest in the two-dimensional honeycomb systems. Many promising candidate Kitaev systems are characterized by a long-range-ordered magnetic structure with an antiferromagnetic zigzag-type order, where the static moments form alternating ferromagnetic chains. Recent experiments on high-quality single crystals uncovered the existence of intriguing multi-k magnetic structures, which evolved from zigzag structures.
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