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Zinc-Doping-Induced Electronic States Modulation of Molybdenum Carbide: Expediting Rate-Determining Steps of Sulfur Conversion in Lithium-Sulfur Batteries

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Advanced science 2025年第0期 e2417126页

作者： Qin, Bin Li, Yanmei Wang, Qun Zhang, Si Zhang, Jinglin Wang, Bin Wang, Peijia Chen, Yuhan Yao, Weiqi Wang, Fang Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education & School of Chemistry and Materials Science Shanxi Normal University Taiyuan030001 China Shanxi Key Laboratory of Advanced Magnetic Materials and Devices & Research Institute of Materials Science of Shanxi Normal University Taiyuan030001 China Basic Department Shanxi Agricultural University Jinzhong030801 China School of Materials Science and Engineering Harbin Institute of Technology Harbin150001 China Department of Mechanical Engineering City University of Hong Kong 999077 Hong Kong Materials Science and Engineering Program & Texas Materials Institute The University of Texas at Austin AustinTX78712 United States

Enhancing Li2S deposition and oxidation kinetics in lithium-sulfur batteries, especially the potential-limiting step under lean electrolyte, can be effectively achieved by developing conductive catalysts. In this study, by using ZnMoO4 as precursors, Zn-doped molybdenum carbide microflowers (Zn-Mo2C) composed of speared porous sheets are fabricated with a hierarchically ordered structure. Density functional theory calculations indicate that Zn doping shifts the d-band center on Mo atoms in Mo2C upward, promotes the elevation of certain antibonding orbitals in Mo─S bonds above the Fermi level, enhances d-p interaction between lithium polysulfides (LiPSs) and catalysts, weakens both S─S and Li─S bonds of LiPSs. Incorporating Zn significantly reduces the Gibbs free energy barrier for the rate-limiting step of the Li2S2 → Li2S conversion, from 0.52 eV for Mo2C to just 0.05 eV for Zn-doped Mo2C. Thus, the synthesized Zn-Mo2C demonstrates impressive bifunctional electrocatalytic performance, significantly advancing sulfur reduction and Li2S decomposition. Moreover, this modification enhances charge transfer within the Zn-Mo2C/LiPSs system, synergistically accelerating the kinetics of Li2S4 to Li2S reduction and Li2S oxidation. The Zn-Mo2C/S cathode demonstrates impressive electrochemical performance, achieves remarkable cycling stability with a minimal capacity decay of 0.021% per cycle over 1000 cycles at 5 C, underscoring its potential for high-energy applications. © 2025 The Author(s). Advanced science published by Wiley-VCH GmbH.

关键词： Gibbs free energy

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Large spin accumulation signals in ultrafast magneto-optical experiments.

arXiv

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arXiv 2025年

作者： Anadón, Alberto Singh, Harjinder Díaz, Eva Le-Guen, Yann Hohlfeld, Julius Wilson, Richard B. Malinowski, Gregory Hehn, Michel Gorchon, Jon Université de Lorraine CNRS IJL NancyF-54000 France Department of Mechanical Engineering and Materials Science and Engineering Program University of California RiversideCA United States

Magneto-optical techniques have become essential tools in spintronics, enabling the investigation of spin dynamics in the ultrafast regime. A key challenge in this field has been to accurately isolate the contributions to magneto-optical signals of spin transport phenomena from the local magnetization dynamics. The contribution of transported and accumulated spins was long believed to be orders of magnitude smaller than that of the magnetization and thus previous approaches to disentangle these signals have relied on specific experimental designs, usually including thick metal layers. Here, we present experimental evidence demonstrating that the magneto-optical signal from ultrafast spin accumulations can, under certain conditions, be comparable to or even exceed that of the magnetic layer in a standard ultrafast demagnetization experiment. Our findings provide a new framework for accessing and isolating these spin accumulations, allowing for time and depth dependent probing of transported spin and/or orbital angular momentum. © 2025, CC BY.

关键词： Spin dynamics

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Continuous collapse of the spin cycloid in BiFeO3 thin films under an applied magnetic field probed by neutron scattering

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Physical Review B 2025年第17期111卷 174426-174426页

作者： Md. Firoz Pervez Hongrui Zhang Yen-Lin Huang Lucas Caretta Ramamoorthy Ramesh Clemens Ulrich School of Physics The University of New South Wales NSW 2052 Australia Materials Science Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo 315201 China Department of Materials Science and Engineering University of California Berkeley California 94720 USA School of Engineering Brown University Providence Rhode Island 02912 USA Department of Physics University of California Berkeley California 94720 USA Materials Science and NanoEngineering Rice University Houston Texas 77005 USA Department of Chemistry and Department of Physics and Astronomy Rice University Houston Texas 77005 USA Rice Advanced Materials Institute Rice University Houston Texas 77005 USA

Bismuth ferrite (BiFeO3) is one of the rare materials that exhibits multiferroic properties already at room temperature. Therefore, it offers tremendous potential for future technological applications, such as in memory and logic devices. However, a weak magnetoelectric coupling together with the presence of a noncollinear cycloidal spin order restricts various practical applications of BiFeO3. Therefore, there is a large interest in the search for suitable methods for the modulation of the spin cycloid in BiFeO3. By performing neutron diffraction experiments using a triple-axis instrument we have determined that the spin cycloid can be systematically suppressed by applying a high magnetic field of 10 T in a BiFeO3 thin film of about 100 nm grown on a (110)-oriented SrTiO3 substrate. As predicted by theoretical calculations, we observed that the required critical magnetic field to suppress the spin cycloid in a BiFeO3 thin film was lower as compared to the previously reported critical magnetic field for bulk BiFeO3. Our experiment reveals that the spin cycloid continuously expands with increasing magnetic field before the complete transformation into a G-type antiferromagnetic spin order. Such tuning of the length of the spin cycloid up to a complete suppression offers further functionalities for future technological applications as in spintronics or magnonics.

关键词： Thin films

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Improving self-healing characteristics of polyurethane composite coatings by surface modification of polyaniline using dodecylamine

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engineering Failure Analysis 2025年 176卷

作者： Ahmad, Shoaib Nawaz, Muddasir Mohammad, Solaiman Al-Qahtani, Noora Kahraman, Ramazan Mansoor, Bilal Shakoor, R.A. Qatar University Doha2713 Qatar Materials Science & Technology Program College of Arts & Sciences Qatar University Doha2713 Qatar Department of Mechanical and Industrial Engineering Qatar University Doha2713 Qatar Department of Chemical Engineering College of Engineering Qatar University Doha2713 Qatar Qatar University Doha2713 Qatar Department of Materials Science and Engineering Texas A&M University College Station United States

Corrosion is one of the most critical problems affecting the structural integrity of metals. Polymeric nanocomposite coatings reinforced with anti-corrosive pigments are currently being used to mitigate corrosion. This study involves the synthesis of polyaniline (PANI) nanoparticles and their modification with dodecylamine (DOC), which functions as a corrosion inhibitor. Polyurethane coatings (PU-PANI@DOC) were developed by incorporating modified nanoparticles (PANI@DOC) into the polyurethane matrix, and blank polyurethane coatings (PU-blank) were prepared without any nanoparticles. Fourier-transform infrared spectroscopy (FTIR), Transmission electron microscopy, and Scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDX) analysis confirmed the successful modification of dodecylamine (DOC) with the surface of polyaniline (PANI) nanoparticles. The electrochemical impedance spectroscopy (EIS) and salt spray test (SST) revealed that the impedance values of the modified coating follow an inclined trend (1010 Ω.cm2) in comparison with PU-blank coatings (107 Ω.cm2) after the 14th day of immersion in 3.5 wt% NaCl. Moreover, the hydrophobic characteristics of PANI@DOC nanoparticles shift the contact angle from 60° to 90°, thus lowering the wettability nature of modified coatings. Overall, Polyurethane coatings (PU-PANI@DOC) exhibiting potential attributes such as barrier properties, hydrophobic nature, inhibition effect, and high compatibility with polyurethane matrix can be a suitable material for the development of smart self-healing coatings to protect the metals from the hostile effects of corrosion. © 2025 Elsevier Ltd

关键词： Fourier transform infrared spectroscopy

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Osteogenic Potential of 3D-Printed Porous Poly(lactide-co-trimethylene carbonate) Scaffolds Coated with Mg-Doped Hydroxyapatite

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ACS Applied materials and Interfaces 2025年第21期17卷 31411-31433页

作者： Aydin, Mehmet Serhat Nicolae, Carmen-Valentina Campodoni, Elisabetta Mohamed-Ahmed, Samih Kadousaraei, Masoumeh Jahani Yassin, Mohammed Ahmed Gjerde, Cecilie Sandri, Monica Stancu, Izabela-Cristina Rashad, Ahmad Mustafa, Kamal Center of Translational Oral Research (TOR) Department of Clinical Dentistry University of Bergen Bergen 5009 Norway Advanced Polymer Materials Group Faculty of Chemical Engineering and Biotechnologies National University of Science and Technology Politehnica Bucharest Bucharest 011061 Romania Institute of Science Technology and Sustainability for Ceramics (ISSMC-CNR) Ravenna Faenza 48018 Italy Faculty of Medical Engineering National University of Science and Technology Politehnica Bucharest Bucharest 011061 Romania Bioengineering Graduate Program University of Notre Dame Notre Dame 46556 IN United States

Extrusion-based 3D printing of thermoplastic polymers presents significant potential for bone tissue engineering. However, a key limitation is the frequent absence of filament porosity and the inherent osteoconductive properties. This study addresses these challenges by fabricating poly(lactide-co-trimethylene carbonate) (PLATMC) scaffolds with dual-scale porosity: macroporosity achieved through controlled filament spacing and microporosity introduced via NaCl leaching. The inclusion of NaCl generated rough, porous surfaces that were well-suited for dip-coating with magnesium-carbonate-doped hydroxyapatite (MgCHA), thereby imparting osteoconductive functionality. Thermal analysis revealed that salt incorporation had minimal impact on the polymer’s thermal stability. Rheological studies and computational modeling indicated that NaCl reduced the viscosity under shear, leading to enhanced printability and faster extrusion speeds. After leaching, the scaffolds exhibited approximately 34% microporosity, which significantly increased water uptake and swelling capacity, despite the roughened surfaces slightly elevating hydrophobicity. The mechanical properties of PLATMC (with nonporous filaments) and p-PLATMC (with porous filaments) scaffolds showed a modulus of elasticity of 566 ± 118 and 101 ± 20 MPa, respectively, with strain values of 178 ± 54% and 84 ± 28%. Biological evaluations highlighted the compatibility of the p-PLATMC scaffolds. Cell viability and proliferation assays confirmed sustained cellular interaction over a 14 day period. Notably, alkaline phosphatase (ALP) activity was elevated in the porous scaffolds, and the MgCHA coating significantly enhanced mineral deposition by day 28, suggesting improved osteogenic potential. In conclusion, this study presents a robust strategy for fabricating 3D-printed PLATMC scaffolds with integrated filament porosity, offering a viable platform for osteoconductive coatings in bone tissue engineering applications. © 2025 The

关键词： bone tissue engineering magnesium doped-hydroxyapatite microporosity polymeric scaffolds surface modification

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Phase coherence and electron-electron interactions in epitaxial strained SrTiO3 films on Si(001)

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Physical Review B 2025年第15期111卷 155307-155307页

作者： Ryan J. Cottier Barry D. Koehne John T. Miracle Daniel A. Currie Craig H. Swartz Nikoleta Theodoropoulou Department of Physics Texas State University San Marcos Texas 78666 USA Materials Science Engineering and Commercialization Program Texas State University San Marcos Texas 78666 USA

Oxide heterostructures based on SrTiO3 have emerged as a rich platform for exploring physical phenomena, most notably conductivity at interfaces between insulators. In this study, we investigate the electronic properties of an oxide-semiconductor heterostructure—SrTiO3 films grown epitaxially on Si(001). The lattice mismatch induces epitaxial strain, breaking the cubic symmetry of SrTiO3 and resulting in tetragonal distortion. Magnetotransport measurements reveal that the temperature and magnetic field dependence of the conductivity are dominated by two-dimensional quantum effects, weak localization, and electron-electron interactions. The low-temperature electronic properties indicate quantum confinement, strong electron correlations, exchange interactions, and Zeeman spin splitting. These findings underscore the potential of the SrTiO3/Si heterostructure for designing oxide-based quantum devices.

关键词： Lattice mismatch

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Synergetic effects of multiple junction and surface hydroxyl in Cu/CuO/Cu2O/TiO2 heterostructures towards highly efficient photocatalysts for hydrogen generation

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materials science for Energy Technologies 2025年 8卷 131-142页

作者： Subagyo, Riki Anindika, Garcelina Rizky Aufkani, Afif Akmal Zhang, Lei Ardhyananta, Hosta Burhan, R.Y. Perry Nugraheni, Zjahra Vianita Akhlus, Syafsir Bahruji, Hasliza Prasetyoko, Didik Wellia, Diana Vanda Ivansyah, Atthar Luqman Arramel Kusumawati, Yuly Department of Chemistry Faculty of Science and Analytic Data Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Center of Excellence Applied Physics and Chemistry Nano Center Indonesia Jl PUSPIPTEK South Tangerang Banten15314 Indonesia Department of Physics National University of Singapore Singapore117551 Singapore Department of Materials and Metallurgical Engineering Faculty of Industrial Technology and Systems Engineering Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Andalas Padang25163 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jalan Ganesha No. 10 Bandung40132 Indonesia Instrumentation and Computational Physics Research Group Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha No.10 West Java Bandung40132 Indonesia

The implementation of titanium dioxide (TiO2) as a photocatalyst material in hydrogen (H2) evolution reaction (HER) has embarked renewed interest in the past decade. Rapid electron-hole pairs recombination and wide band gap of a photo-sensitive material of TiO2 are detrimental toward the targeted catalytical reaction. In this study, we present the rational design, fabrication, photocatalytic performance of TiO2-Cu/CuO/Cu2O heterostructures (CuTi) using viable chemical reduction method. The Z-scheme and S-scheme are succesfully generated across the TiO2/CuO/Cu2O interfaces, while the Schottky junction arises on the Cu perimeters. This is evidenced from the blue shifted about 0.3 eV of Cu 2p core level determined by using X-ray photoemission spectroscopy (XPS), in combination with the formation of inverse V-shape of the Mott-Schottky plots. In addition, we find that Cu/CuO/Cu2O facilitates photon absorption range up to the visible region. The multiple heterojunction and the large number of OHsurface enhanced charge carrier transfer are associated to the suppression of photoluminescence (PL) intensity, high surface hydroxyl (OHsurface) density in CuTi probed by XPS, and fast electron transfer based on the electrochemical measurements. The presence of OHsurface inhibits the recombination of electron. A significant H2 photogeneration rate enhancement is achieved when an optimized 5 wt% Cu/CuO/Cu2O concentration is used on TiO2 to achieve 7,157.19 μmol·g−1 (1,789.30 μmol·g−1·h−1). Based on this finding, zero emission energy innitiative could be materialized under multiple heterojunctions in photocatalytic process is beneficial for enhancing the H2 production. © 2025 The Authors

关键词： Titanium dioxide

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Resolving Contradictory Estimates of Band Gaps of Bulk PdSe2: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study

arXiv

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arXiv 2025年

作者： Florio, Fred Camarasa-Gómez, María Ohad, Guy Naveh, Doron Kronik, Leeor Ramasubramaniam, Ashwin Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Institute for Nanotechnology and Advanced Materials Bar-Ilan University Ramat Gan52900 Israel Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States

Palladium diselenide (PdSe2)—a layered van der Waals material—is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the number of layers. However, there continues to be disagreement over the precise nature and value of the optical band gap of bulk PdSe2, owing to the rather small value of this gap that complicates experimental measurements and their interpretation. Here, we design and employ a Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional to investigate the electronic bandstructures and optical absorption spectra of bulk and monolayer PdSe2. In particular, we account carefully for the finite exciton center-of-mass momentum within a time-dependent WOT-SRSH framework to calculate the indirect optical gap and absorption onset accurately. Our results agree well with the best available photoconductivity measurements, as well as with state-of-the-art many-body perturbation theory calculations, confirming that bulk PdSe2 has an optical gap in the mid-infrared (upper-bound of 0.44 eV). More generally, this work further bolsters the utility of the WOT-SRSH approach for predictive modeling of layered semiconductors. Copyright © 2025, The Authors. All rights reserved.

关键词： Layered semiconductors

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Design and optimization of a fluid flow splitting device for low-flow applications

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SLAS Technology 2025年 32卷 100305页

作者： Yates, Alexis K. Murray, Heather N. Lippmann, Ethan S. Interdisciplinary Materials Science Program Vanderbilt University NashvilleTN United States Chemical and Biomolecular Engineering Department Vanderbilt University NashvilleTN United States

Microfluidic devices are defined by the application of fluid flow to micron-scale features. Inherent to most experiments involving microfluidic devices is the need to precisely and reproducibly control fluid flow at the microliter scale, often through multiple inlet ports on a single device. While the number of fluid channels per device varies, perfusing multiple inputs requires either the use of multiple flow controllers (often syringe or peristaltic pumps) or the ability to evenly divide fluid across outlets. Towards the latter approach, while a handful of commercial systems exist for splitting fluid flow, these set-ups require significant financial investment, multiple flow control and sensing components, and restrict the user to a predetermined perfusion control system. Simple in-line splitting devices, such a manifolds or T junctions, fail to achieve flow splitting at low flow rates often used in microfluidic systems. To increase capabilities for flow-controlled experiments, we performed experimental analyses of the physical considerations governing even flow splitting under low flow, leading to the design of a microdevice (µ-Split) that can be directly inserted into existing microfluidic set-ups. The µ-Split allows for reproducible, even flow splitting from 10 uL/min to > 2.5 mL/min. By testing multiple device geometries in combination with multiphysics simulations, we identified the design and fabrication features underlying the splitting precision achieved by the µ-Split. Overall, this work provides a useful tool to simplify microfluidic experiments that require evenly divided flow streams, while minimizing the overall device footprint. © 2025

关键词： Microfluidics

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High-Strength D2 tool steel via material extrusion additive manufacturing and post-heat treatment

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materials and Design 2025年 254卷

作者： Jeon, Min-Su Park, So-Yeon Cho, Yong-Hoon Baek, Michelle Kim, Hyoung Seop Lee, Kee-Ahn Department of materials Science and engineering Inha University Incheon22212 Cuba Program in Semiconductor Convergence Inha University Incheon22212 Cuba Markforged Seongnam-si13201 Cuba Department of Materials Science and Engineering Pohang University of Science and Technology Pohang-si 37673 Cuba

AISI D2 tool steel was fabricated using metal-materials extrusion additive manufacturing (M−MEX), followed by heat treatment to optimize its microstructure and mechanical properties. These were compared with conventional wrought D2 materials. The as-sintered M−MEX D2 showed a pearlite matrix with a higher fraction of low-angle boundaries and developed substructures, in contrast to the fully ferrite matrix of the as-fabricated wrought D2. MEX D2 also retained near-spherical carbides (2–5 μm), evenly distributed as in the starting powder, whereas wrought D2 contained coarse carbides exceeding 5 μm, often reaching tens of μm. After heat treatment, both materials transformed into fully lath martensite with sub-micron carbide precipitation. Heat-treated MEX D2 achieved a tensile strength of ∼ 2.09 GPa and elongation of 1.27 %, representing a 15.5 % increase in strength and 170 % increase in elongation compared to heat-treated wrought D2 (1.81 GPa and 0.47 %). Fractography revealed extensive carbide fracture in wrought D2, whereas MEX D2 exhibited limited carbide cracking, with matrix substructure dominating the fracture surface. These results demonstrate that the M−MEX process, combined with heat treatment, yields finer carbides, reduced carbide cracking, and significantly improved mechanical performance, highlighting its potential as a superior manufacturing route for high-strength D2 tool steel. © 2025 The Authors

关键词： Tensile strength

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