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Sn-Mediated Local Atomic Ordering Enhances Reversible Anionic Redox Activity in Cation-Disordered Li1.3Mn0.4Nb0.3O2 Cathodes

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Advanced Energy materials 2025年第0期

作者： Sun, Gang Nie, Dan Zhu, Qingjun Gao, Lijun Chang, Yi-Hung Liu, Han Yang, Jiayi Ren, Yang Shao, Yu-Cheng Ishii, Hirofumi Sui, Xulei Wang, PanPan Wang, Hsiao-Tsu Wang, Zhenbo Shenzhen Key Laboratory of Special Functional Materials Shenzhen Engineering Laboratory for Advance Technology of Ceramics Guangdong Research Center for Interfacial Engineering of Functional Materials Guangdong Provincial Key Laboratory of New Energy Materials Service Safety College of Materials Science and Engineering Shenzhen University Shenzhen518071 China Bachelor's Program in Advanced Materials Science Tamkang University No.151 Yingzhuan Rd. Tamsui Dist. New Taipei25137 Taiwan Department of Physics City University of Hong Kong 999077 Hong Kong National Synchrotron Radiation Research Center 101 Hsin-Ann Road Hsinchu Science Park Hsinchu300092 Taiwan State Key Laboratory of Space Power-Sources MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage MOE Engineering Research Center for Electrochemical Energy Storage and Carbon Neutrality in Cold Regions School of Chemistry and Chemical Engineering Harbin Institute of Technology Harbin150001 China

Recent advances in lithium-ion batteries have revealed the potential of Li-excess cation-disordered rock salt (DRX) cathodes, which expand the design space for cathode materials. The evidence of facile lattice substitution further provides a key strategy for activating redox reaction centers and enhancing the cycling performance of such materials. Here, the study explores how Sn-mediated local atomic ordering enhances reversible anionic redox activity in Li1.3Mn0.4Nb0.3O2 through the use of aberration-corrected scanning transmission electron microscopy, ex/in situ X-ray techniques, and theoretical calculation. The results demonstrate that Sn incorporation optimizes the local atomic structure, fostering the formation of rapid Li+ diffusion "elevator" pathways and short-range ordered structures, thereby enhancing the Li+ transport network. Additionally, quantitative analysis of the redox pathways and degree of participation for Mn and O during charge–discharge cycles reveals that the Sn-mediated electrode exhibits enhanced anionic O redox activity at high charging voltages, maintaining elevated activity throughout subsequent cycling. This sustained performance not only indicates increased redox capabilities but also suggests improved structural stability. By elucidating the complex interplay between composition, local structure, and performance, this study advances the understanding of DRX materials and underscores the potential of strategic elemental substitution for optimizing disordered cathode materials in next-generation energy storage systems. © 2025 Wiley-VCH GmbH.

关键词： Redox reactions

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Development and Application of a Genetic Algorithm for Selecting High Entropy Alloys with Good Combinations of Mechanical Properties

SSRN

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SSRN 2024年

作者： Stoco, Caroline Binde Cassar, Daniel Roberto Kaufman, Michael Clarke, Amy Coury, Francisco Gil Federal University of São Carlos Graduate Program in Materials Science and Engineering SP São Carlos Brazil SP Campinas Brazil Center for Advanced Non-Ferrous Structural Alloys George S. Ansell Department of Metallurgical and Materials Engineering Colorado School of Mines GoldenCO United States

A genetic algorithm was developed to search for high entropy alloys (HEAs) with good combinations of mechanical properties. The algorithm was designed to solve a multi-objective problem of finding single-phase face-centered cubic HEAs with high Hall-Petch constants and high critical resolved shear stresses. The goal was to obtain an alloy with good ductility and strength. The most promising alloy suggested by the genetic algorithm was an unconventional composition (Co32.73Cu15.11Fe0.72Hf0.72Mn35.97Mo3.96Ni10.43Sn0.36);this alloy was experimentally produced and characterized. An advantage of the proposed method is the possibility of more systematically identifying and exploring new compositions in the complex composition space characteristic of these multicomponent alloys. However, the thermodynamic parameters used for this selection process exhibited limitations, which were further explored in the present study, as evidenced by the fact that the microstructure of the selected alloy was not single-phase. © 2024, The Authors. All rights reserved.

关键词： Phase equilibria

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New Insights into the Effects of Available Space Characteristics within Graphite-Based Anodes on the Accessibility of Solvated Li-Ions Under Fast Charging Conditions

SSRN

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SSRN 2022年

作者： Kim, Jaewook Cho, Hang In Cho, Young Shik Lee, Sung Hoon Park, Chong Rae WCU Hybrid Materials Program Department of Materials Science and Engineering Research Institute of Advanced Materials Seoul National University Seoul08826 Korea Republic of

Energy storage materials for energy storage system or electric vehicle should be able to supply high capacity quickly. Especially, Li-ion accessibility within graphite-based anodes is the key point to enhance mass transfer and the electrochemical performance. In terms of solvated Li-ion accessibility to the space, space in graphite-based anode is classified as two consecutive scales, channel and surface pores. A Li-ion transferrable channel is controlled by the calendering process, and surface pores are modified with a chemical vapor deposition surface coating to enhance the solvated Li-ion accessibility in each space. Cross-analysis of BET with small-angle X-ray scattering was conducted to determine whether each space is accessible and where the optimal point is. Finding correlations with the tortuosity value provided not only quantitative but also geometrical information on the space which was derived from the making process of each electrode, reflecting actual solvated Li-ion movement. This study not only suggests two distinguishable views in enhancing the accessibility of solvated Li-ions but also presents new insights to figure out how the changes in space characteristics affect the electrochemical performance. Furthermore, these findings could provide a potential strategy to estimate commercialized graphite such that the actual solvated Li-ion movement can be interpreted. © 2022, The Authors. All rights reserved.

关键词： Ions

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High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

arXiv

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arXiv 2022年

作者： Biswas, Sohag Wong, Bryan M. Department of Chemical & Environmental Engineering Materials Science & Engineering Program Department of Physics & Astronomy Department of Chemistry University of California-Riverside RiversideCA92521 United States

The enhanced degradation of organophosphorous-based chemical warfare agents (CWAs) on metal-oxide surfaces holds immense promise for neutralization efforts;however, the underlying mechanisms in this process remain poorly understood. We utilize large-scale quantum calculations for the first time to probe the high-temperature degradation of diisopropyl methylphosphonate (DIMP), a nerve agent simulant. Our Born-Oppenheimer molecular dynamics (BOMD) calculations show that the γ-Al2O3 surface shows immense promise for quickly adsorbing and destroying CWAs. We find that the alumina surface quickly adsorbs DIMP at all temperatures, and subsequent decomposition of DIMP proceeds via a propene elimination. Our BOMD calculations are complemented with metadynamics simulations to produce free energy paths, which show that the activation barrier decreases with temperature and DIMP readily decomposes on γ-Al2O3. Our first-principle BOMD and metadynamics simulations provide crucial diagnostics for sarin decomposition models and mechanistic information for examining CWA decomposition reactions on other candidate metal oxide surfaces. © 2022, CC BY.

关键词： Free energy

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Surfactant-assisted formation of robust p-Ag2O – n-BaTiO3 heterojunctions for visible-light photocatalytic applications

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Applied Surface science 2024年 655卷

作者： Chiu, Yen-Lun Chang, Kao-Shuo Program on Key Materials Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University No.1 University Road Tainan City70101 Taiwan Department of Materials Science & Engineering National Cheng Kung University No.1 University Road Tainan City70101 Taiwan

This paper reports the use of microwave-assisted hydrothermal and precipitation approaches to prepare a composite from a polyethylene glycol (PEG − 10000) surfactant-assisted dispersion of p-Ag2O particles in conjunction with n-BaTiO3 (n-BTO) for use in visible-light photocatalytic applications. The conductivities of p-Ag2O and n-BTO were determined through Mott–Schottky measurements and verified using energy band diagrams. Various PEG − 10000-treated and untreated (1 − x)BTO − xAg2O (x ≈ 57.0, 63.0, and 75.0 mol%, determined using Rietveld refinement) composites were prepared. X-ray photoelectron spectroscopy was used to determine the valence states and binding energies of the constituent elements in the various composites. Scanning electron microscopy, transmission electron microscopy, and particle-size distribution measurements revealed that Ag2O is excellently dispersed in the PEG − 10000-treated composite, which exhibited a remarkable surface area (≈10 m2⋅g−1) and pore volume (≈0.05 cm3⋅g−1) at x ≈ 63.0 mol%. All composites exhibited effective and reliable visible-light energy-harvesting capabilities. The PEG − 10000-treated composite (x ≈ 63.0 mol%) exhibited the most promising rhodamine B photodegradability, attributable to the formation of abundant p − n junctions and the effective absorption of visible light. An energy-band diagram was constructed to elucidate the potential mechanism responsible for this remarkable activity. Under visible light, our samples outperformed other similar and representative literature-reported samples under solar light. © 2024 Elsevier B.V.

关键词： Heterojunctions

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High-value utilization of CO_(2) to synthesize sulfur-doped carbon nanofibers with excellent capacitive performance

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International Journal of Minerals,Metallurgy and materials 2020年第12期27卷 1666-1677页

作者： Meng-jun Hu Ming-zhu Yin Li-wen Hu Peng-jie Liu Shuo Wang Jian-bang Ge College of Materials Science and Engineering Chongqing UniversityChongqing 400044China Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and Advanced Materials Chongqing UniversityChongqing 400044China Nuclear Engineering Program Department of Mechanical EngineeringVirginia Polytechnic Institute and State UniversityBlacksburgVirginia 24061USA

Carbon nanofiber(CNF)is considered a promising material due to its excellent physical and chemical *** paper proposes a novel way to transform CO_(2) into heteroatom-doped CNFs,with the introduction of Fe,Co,and Ni as *** the electrolyte containing Ni O,Co2O3,and Fe_(2)O_(3) was employed,sulfur-doped CNFs in various diameters were *** the introduction of Fe catalyst,the obtained sulfur-doped CNFs showed the smallest and tightest diameter *** obtained sulfur-doped CNFs had high gravimetric capacitance(achieved by SDG-Fe)that could reach 348.5 F/g at 0.5 A/g,excellent cycling stability,and good rate *** comparison purposes,both Fe and nickel cathodes were tested,where the active metal atom at their surface could act as *** these two situations,sulfur-doped graphite sheet and sulfur-doped graphite quasi-sphere were the main products.

关键词： carbon dioxide capture electrochemical conversion carbon fiber molten salt

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Atomistic mechanisms of the initial oxidation of stepped Cu3Au(100)

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Physical Review B 2022年第7期105卷 075422-075422页

作者： Yaguang Zhu Dongxiang Wu Chaoran Li Xiao Tong J. Anibal Boscoboinik Jerzy T. Sadowski Guangwen Zhou Department of Mechanical Engineering & Materials Science and Engineering Program State University of New York Binghamton New York 13902 USA Center for Functional Nanomaterials Brookhaven National Laboratory Upton New York 11973 USA

Alloy oxidation is complex and involves several critical processes that lack understanding on the atomic level. Here, we report an atomistic picture of the initial-stage oxidation of stepped Cu3Au(100) using a combination of surface science tools and modeling to illuminate the microscopic processes underlying oxygen-adsorption-induced structural and compositional changes. Pristine Cu3Au(100) consists of wide CuAu-terminated terraces and narrow Cu-terminated terraces separated by monatomic steps. Counterintuitive to the common expectations of the adsorbate-induced surface segregation of the more reactive alloy component, our observations demonstrate that the oxygen adsorption leads to the exfoliation of the outermost CuAu layer, thereby exposing the inner Cu plane to O attack. This occurs via the oxygen-assisted abstraction of Au and Cu atoms from step edges and CuAu terraces, which generates many Cu adatoms aggregating into Cu clusters and Au adatoms dissolving into the bulk. The oxygen adsorption onto fourfold hollow sites of the exposed Cu plane results in nucleation and growth of the c(2×2)−O superstructure, which can be fit well by the Johnson-Mehl-Avrami-Kolmogorov theory with a site-saturated nucleation mechanism.

关键词： Surface & interfacial phenomena Alloys Surfaces Density functional theory Ion beam analysis Scanning tunneling microscopy X-ray photoelectron spectroscopy

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Optimizing dispersion of torrefied spent coffee grounds for enhanced biochar-EVA composite properties through sodium percarbonate-assisted treatment

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Journal of Industrial and engineering Chemistry 2025年

作者： Lee, Kuan-Ting Gabriela, Situmorang Chen, Wei-Hsin Rajendran, Saravanan Selvarajoo, Anurita Department of Chemical and Materials Engineering Tunghai University Taichung407 Taiwan International Master Degree Program on Energy Engineering National Cheng Kung University Tainan701 Taiwan Department of Aeronautics and Astronautics National Cheng Kung University Tainan701 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung407 Taiwan Department of Mechanical Engineering National Chin-Yi University of Technology Taichung411 Taiwan Instituto de Alta Investigación Universidad de Tarapacá Arica1000000 Chile Department of Civil Engineering Faculty of Science and Engineering University of Nottingham Malaysia

This study aims to optimize biochar by combining 10 % sodium percarbonate with 90 % spent coffee grounds and torrefying at 300 °C for 30 min. Biochar enhances black color dispersion in a composite when blending the optimal biochar and ethylene vinyl acetate. The maximum carbon content of the optimal biochar is 59.97 %, exhibiting similar dispersion, packing density, pore size, and contact angle to carbon black. The optimal biochar's specific surface area and total pore volume are 7.12 m2·g−1 and 0.0018 cm3·g−1, respectively, 2.9 times and 1.2 times that of untreated torrefied spent coffee grounds with SP treated. The mechanical properties of the composite, which is blended with 15 wt% of the optimal biochar to ethylene vinyl acetate through trade-off analysis, indicate a tensile strength and Young's modulus of 1.03 MPa and 9.69 MPa, respectively. As the amount of blended optimal biochar increases, the tensile strength decreases while Young's modulus increases. Compared with a composite blended with the same 15 wt% of carbon black, the tensile strength and Young's modulus are 0.77 MPa and 9.55 MPa, respectively. In conclusion, the optimal biochar is a potential alternative material that could replace carbon black. This finding aligns with the developmental direction of achieving negative carbon emissions, promoting a circular economy and valorizing waste. © 2025 The Korean Society of Industrial and engineering Chemistry

关键词： Tensile strength

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Effect of surface segregation on the oxidation resistance of Cu3Pt(100)

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Physical Review materials 2022年第2期6卷 025801-025801页

作者： Chaoran Li Yaguang Zhu Dongxiang Wu Jorge Anibal Boscoboinik Guangwen Zhou Department of Mechanical Engineering and Materials Science and Engineering Program State University of New York at Binghamton New York 13902 USA Center for Functional Nanomaterials Brookhaven National Laboratory Upton New York 11973 USA

Alloying element segregation often occurs under a reactive environment but its interplay with the subsequent surface oxidation of the alloy remains unclear. Using synchrotron-based ambient-pressure x-ray photoelectron spectroscopy, we dynamically monitor the surface segregation in Cu3Pt(100) in response to temperature and oxygen gas. Vacuum annealing leads to surface segregation of Cu along with the enrichment of Pt in the subsurface region. Upon switching to the O2 atmosphere, dissociative chemisorption of oxygen does not change the surface segregation profile from that under the vacuum annealing condition. A stepwise increase in the oxygen pressure results in the transformation pathway of Cu→Cu2O→CuO, in which the selective oxidation of Cu gives rise to further accumulation of Pt underneath the oxide/alloy interface that hinders the supply of Cu from the bulk to the oxide/alloy interface, thereby leading to the termination of the surface oxidation after the Cu2O→CuO conversion is completed. This differs from the transformation pathway of Cu→Cu2O→Cu2O/CuO for the oxidation of pure Cu and Cu-Au alloys, in which the oxidation of Cu continues and the Cu2O/CuO bilayer growth is constantly maintained. These key differences provide useful insight into alloy design for controlling the surface properties such as corrosion resistance and catalytic performance of Cu base alloys.

关键词： Surface & interfacial phenomena Alloys X-ray photoelectron spectroscopy

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Ronchigram Simulation and Aberration Correction Training Using ***

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Microscopy Today 2022年第5期30卷 40-43页

作者： Sung, Suk Hyun Schnitzer, Noah Millsaps, William Kourkoutis, Lena F Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI 48109 Department of Materials Science and Engineering Cornell University Ithaca NY 14853 Engineering Physics Program University of Michigan Ann Arbor MI 48109 School of Applied and Engineering Physics Cornell University Ithaca NY 14853 Kavli Institute at Cornell for Nanoscale Science Cornell University Ithaca NY 14853

This article introduces a training simulator for electron beam alignment using Ronchigrams. The interactive web application,***, is an advanced educational tool aimed at making scanning transmission electron microscopy (STEM) more accessible and open. For experienced microscopists, the tool offers on-hand quantification of simulated Ronchigrams and their resolution limits.

关键词： Ronchigram scanning transmission electron microscopy aberration correction image simulation software

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