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Tailoring Methylamine Treated MAPbI3 HTL-free Perovskite Solar Cells through Carbon Electrode Interface Modification 通过碳电极界面修饰定制甲胺处理的MAPbI3无htl钙钛矿太阳能电池
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186665
Shoaib Iqbal, Muhammad Zubair Nisar, Tiezhu Guo, Muhammad Amin Padhiar, Sajjad ul Haq, Muhammad Shuaib Khan, Tingting Xu
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引用次数: 0
The Construction of S-Scheme AgI/Bi₇O₉I₃ Heterojunction via Interfacial Engineering for Enhanced Photocatalytic Oxygen Evolution 基于界面工程的S-Scheme AgI/Bi₇O₉I₃异质结增强光催化析氧的构建
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186677
Jitang Chen, Qian Li, Chengbing Ma, Yupeng Yuan, Huiquan Li
The rational design of heterojunction photocatalysts is essential for overcoming the persistent challenge of charge recombination in solar water-splitting systems. Herein, a step-scheme (S-scheme) AgI/Bi₇O₉I₃ heterojunction was fabricated using a facile one-pot hydrothermal method, where deliberate interfacial engineering enables efficient charge separation and transfer. The optimized heterojunction demonstrated remarkable photocatalytic oxygen (O₂) evolution activity, achieving a rate of 2046.22 μmol·g⁻¹·h⁻¹ under visible-light irradiation (λ ≥ 420 nm)—3.1 and 1.97 times higher than those of pristine AgI and Bi₇O₉I₃, respectively. Ultraviolet photoelectron spectroscopy (UPS) and electron spin resonance (ESR) analyses collectively revealed that a built-in electric field formed at the interface drives the directional migration of electrons from AgI to Bi₇O₉I₃, following an S-scheme charge transfer pathway. This mechanism not only enhances the separation of photogenerated carriers but also preserves strong redox capabilities for the water oxidation reaction. This study presents an effective interfacial engineering strategy for developing high-performance heterojunction photocatalysts and provides fundamental insights into charge behavior in S-scheme photocatalytic systems.
合理设计异质结光催化剂是克服太阳能水分解系统中电荷复合难题的关键。在这里,采用简单的一锅水热法制备了一个阶梯式(S-scheme) AgI/Bi₇O₉I₃异质结,其中精心设计的界面工程使有效的电荷分离和转移成为可能。优化后的异质结具有显著的光催化氧(O₂)进化活性,在可见光照射下(λ≥420 nm)的速率分别是原始AgI和Bi₇O₉I₃的2046.22 μmol·g⁻¹·h⁻¹-3.1和1.97倍。紫外光电子能谱(UPS)和电子自旋共振(ESR)分析共同表明,在界面上形成的内置电场驱动电子从AgI向Bi₇O₉I₃定向迁移,遵循S-scheme电荷转移途径。该机制不仅提高了光生载体的分离,而且为水氧化反应保留了较强的氧化还原能力。该研究为开发高性能异质结光催化剂提供了有效的界面工程策略,并为s -方案光催化系统的电荷行为提供了基本见解。
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引用次数: 0
Revealing Relationships Between Composition, Microstructure, and Mechanical Property of Molybdenum Alloys via High-throughput Experiments 通过高通量实验揭示钼合金成分、组织和力学性能之间的关系
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186662
Pengfei Xu, Liqin Qin, Lelin Qiao, Xuewen Li, Pengsheng Wang, Xinyu Ni, Yanjie Liu, Yi Liu
The composition-microstructure-property (CSP) relationships of multi-component alloys need to be established by analyzing statistically a variety of typical samples with different properties in correspondence with various compositions and microstructures. This study employed high-throughput experimentation (HTE) techniques to prepare 128 molybdenum (Mo) alloys of 3-5 component systems involving 10 constituent elements out of a candidate space of 239,821 compositions. The 13 typical alloys were selected out of the 128 HTE samples based on the varying hardness and compositions for microstructure characterizations using X-ray diffraction, optical microscopy, and scanning electron microscopy to reveal the CSP relationships as follows: (1) Composition-property relationship: The hardening effect of the alloying elements Fe and Cr are more significant than Nb, Ti, and Zr. (2) Microstructure-property relationship: The microstructures of low-hardness alloys typically consist of coarse equiaxed grains. The hardness increases progressively as the characteristic microstructure size decreases gradually associated with the morphology transitions from equiaxed to cellular grains and then dendritic microstructures. (3) Composition-microstructure relationship: The addition of Re and/or W elements into Mo-based alloys promotes the formation of equiaxed crystals, while the Ti-Zr-Nb elements facilitates the formation of cellular crystals. The incorporation of Fe element helps to form relatively dense dendritic crystals. This study demonstrates that variations in melting points of constituent elements, influenced by the physical origins of variations in electronegativity and radius, substantiate strong correlations with distinct microstructural characteristics and hardness properties. In view of strengthening mechanisms, the hardening in the low-hardness alloys (< 500 HV) originates primarily from the solid solution strengthening effects of alloying elements. In the medium-hardness range (500-700 HV), the hardening mechanisms consist of both solid solution strengthening and fine-grain strengthening with elemental segregation at cellular grain boundaries. For the high-hardness alloys (> 700 HV), the hardening mechanism mainly attributes to dendritic morphology, fine-grain strengthening and solid solution strengthening. Understanding the composition-microstructure-property relationships helps to design advanced structural alloys with excellent comprehensive properties via the engineering control of compositions and microstructures. Also, it provides domain knowledge to prompt multimodal learning of microstructure images in future data-driven alloy design.
多组分合金的成分-组织-性能(CSP)关系需要通过统计分析不同成分和组织对应的不同性能的各种典型样品来建立。本研究采用高通量实验(HTE)技术,从239,821种候选成分空间中制备了3-5种组分体系的128种钼(Mo)合金,涉及10种组成元素。采用x射线衍射、光学显微镜和扫描电镜等方法,从128个HTE样品中选取了13种不同硬度和成分的典型合金进行微观组织表征,结果表明:(1)成分-性能关系:合金元素Fe和Cr的硬化作用比Nb、Ti和Zr更显著。(2)显微组织与性能的关系:低硬度合金的显微组织主要由粗等轴晶组成。随着特征显微组织尺寸逐渐减小,硬度逐渐增大,显微组织由等轴组织转变为细胞状组织,再转变为枝晶组织。(3)成分-组织关系:在mo基合金中加入Re和/或W元素有利于等轴晶的形成,而Ti-Zr-Nb元素有利于胞状晶的形成。铁元素的掺入有助于形成相对致密的枝晶晶体。该研究表明,组成元素熔点的变化,受电负性和半径变化的物理根源的影响,与不同的显微结构特征和硬度性能有很强的相关性。从强化机理上看,低硬度合金(< 500 HV)的硬化主要来源于合金元素的固溶强化作用。在中硬度范围内(500 ~ 700 HV),合金的硬化机制为固溶体强化和细晶强化,并伴有胞状晶界元素偏析。对于高硬度合金(> 700 HV),硬化机制主要为枝晶形貌、细晶强化和固溶体强化。了解成分-显微组织-性能之间的关系有助于通过对成分和显微组织的工程控制来设计具有优异综合性能的先进结构合金。此外,它还提供了领域知识,以促进未来数据驱动的合金设计中微观结构图像的多模式学习。
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引用次数: 0
Hybrid thermomechanical approach for developing triple synergy of strength, ductility and bond integrity in Al/Cu bimetallic sheets 开发Al/Cu双金属板强度、延展性和键合完整性三重协同作用的混合热-机械方法
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186670
B. Prathyusha, R. Kumar, S.K. Panigrahi
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引用次数: 0
Temperature-dependent Spin Thermopowers in Pt/Ni80Fe20/Al2O3 Heterostructures via the Longitudinal Spin Seebeck Effect 利用纵向自旋塞贝克效应研究Pt/Ni80Fe20/Al2O3异质结构中温度相关的自旋热电能
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186666
Jae Won Choi, Seong-Joon Won, Jung-Min Cho, Yun-Ho Kim, Gangmin Park, Dong-Hoon Jang, No-Won Park, Gil-Sung Kim, Sangjun Jeon, Sang-Kwon Lee
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引用次数: 0
Low mobility of crystalline defects improves the cycle life stability of Alx(TiVNb)1-x-yMoy alloys for hydrogen storage 晶体缺陷的低迁移率提高了Alx(TiVNb)1-x-yMoy储氢合金的循环寿命稳定性
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186661
Nayely Pineda Romero, Joanna Grelska, Wojciech A. Sławiński, Jakub Cizek, Oksana Melikhova, Claudia Zlotea
Multi-principal element alloys have emerged as promising candidates for solid-state hydrogen storage but, their absorption/desorption cyclability remains poorly understood. In this study, the cycling behavior of four compositions in the bcc TiVNb related alloy family (ternary TiVNb, quaternary Al0.05(TiVNb)0.95, and two quinary Al0.05(TiVNb)0.95−xMox (x = 0.05, 0.10) variants) is highlighted to emphasize the effect of chemistry on the capacity degradation mechanisms. The best alloys showing a very fast stabilization of their performance and a minimum loss of capacity during cycling are the quinary ones, while TiVNb is the poorest one. Repeated cycling does not induce metal chemical species migration, phase segregation, or changes in average and local structures, as demonstrated by SEM-EDS, synchrotron-based total scattering, and related pair distribution function analysis coupled with reverse Monte Carlo modeling. Metal atoms are randomly distributed in the bcc lattice of these alloys, which enhances structural integrity during cycling. The only significant change that could explain the different cycling properties is related to defects’ evolution. Positron annihilation spectroscopy revealed the formation of both dislocations and vacancies during cycling, irrespective of the composition. However, the dynamics of defects strongly depends on the chemical composition: dislocations and vacancies are larger in volume in the ternary alloy than in the quinary variants, which suggests a lower defect mobility in the presence of Al and Mo. These results demonstrate that tailoring and controlling defect dynamics is paramount in enhancing the cycle-life properties of the multi-principal element alloys.
多主元素合金已成为固态储氢的有希望的候选者,但其吸收/解吸循环性仍知之甚少。在本研究中,重点研究了bcc TiVNb相关合金家族中的四种成分(三元TiVNb、四元Al0.05(TiVNb)0.95和两种五元Al0.05(TiVNb)0.95−xMox (x = 0.05, 0.10)变体)的循环行为,以强调化学对容量降解机制的影响。表现出快速稳定性能和最小循环容量损失的最佳合金是五元合金,而最差的合金是TiVNb。SEM-EDS、基于同步加速器的全散射和相关的对分布函数分析以及反向蒙特卡罗建模表明,重复循环不会导致金属化学物质迁移、相偏析或平均结构和局部结构的变化。金属原子随机分布在合金的bcc晶格中,提高了循环过程中的结构完整性。唯一能解释不同循环特性的显著变化与缺陷的演化有关。正电子湮灭光谱揭示了在循环过程中位错和空位的形成,而与成分无关。然而,缺陷的动力学很大程度上取决于化学成分:三元合金中的位错和空位体积大于五元合金,这表明在Al和Mo存在下缺陷迁移率较低。这些结果表明,调整和控制缺陷动力学对于提高多主元素合金的循环寿命性能至关重要。
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引用次数: 0
Efficient Electroreduction of CO2 to Formate via Stable Cerium-Doped Indium-Based Metal-Organic Framework 通过稳定的铈掺杂铟基金属-有机框架高效电还原CO2生成甲酸盐
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186681
Muhammad Wasim Afzal, Muhammad Imran Kanjal, RuiFeng Ren, Yuanyuan Zhang, Iram Yasmin, Saira Sabir, Shazia Ashraf, Xue Liu, Yan Bai, Dong-Bin Dang
The electrochemical CO2 reduction reaction (eCO2RR) to produce valuable products is a promising strategy for mitigating carbon emissions and combating climate change. Indium-based catalysts demonstrate high activity and selectivity in this process, particularly in formate production. However, achieving high Faradaic efficiency, stability, and selectivity toward the desired products, while controlling the adsorption of competitive intermediates *COOH and *OCHO on In-based materials with precision, remains a significant challenge. To address this challenge, we introduce a cerium-doped indium-based material (InCe0.4BTC) as a highly efficient and stable electrocatalyst for CO2 reduction (CO2RR). Specifically engineered for formate (HCOOˉ) production, this catalyst modifies the electronic structure of indium to enhance its performance. The InCe0.4BTC catalyst demonstrated an impressive 96% Faradaic efficiency (FE) for formate (HCOOˉ) production at -1.0 V versus the reversible hydrogen electrode (RHE), significantly surpassing the performance of traditional In-based catalysts. It also demonstrated exceptional long-term stability, maintaining an average FE of 95.5% over 50 h. The catalyst achieved a partial current density of 25 mA cm-2 for formate production at -1.0 V vs. RHE, highlighting its potential for high-rate CO2 reduction. The InCe0.4BTC catalyst exhibited enhanced charge-transfer properties and superior selectivity for formate, thereby addressing the significant limitations of In-based catalysts. Density functional theory (DFT) calculations further revealed that Ce doping alters the electronic structure of the catalyst, enhancing its interaction with the *OCHO intermediate. These results highlight the potential of InCe0.4BTC as a highly promising catalyst for efficient, stable CO2 reduction, offering exciting possibilities for renewable energy storage and carbon capture.
电化学CO2还原反应(eCO2RR)生产有价值的产品是一种有前途的减少碳排放和应对气候变化的策略。铟基催化剂在该过程中表现出较高的活性和选择性,特别是在甲酸酯生产中。然而,在精确控制竞争中间体*COOH和*OCHO在in基材料上的吸附的同时,实现对所需产物的高法拉第效率、稳定性和选择性仍然是一个重大挑战。为了解决这一挑战,我们引入了一种掺铈铟基材料(InCe0.4BTC)作为高效稳定的二氧化碳还原(CO2RR)电催化剂。该催化剂专为甲酸盐(HCOO)的生产而设计,可以改变铟的电子结构以提高其性能。与可逆氢电极(RHE)相比,InCe0.4BTC催化剂在-1.0 V下生成甲酸(HCOO)的法拉第效率(FE)达到了令人印象深刻的96%,大大超过了传统in基催化剂的性能。该催化剂还表现出了优异的长期稳定性,在50小时内平均FE保持在95.5%。与RHE相比,在-1.0 V条件下,该催化剂的部分电流密度为25 mA cm-2,可以生产甲酸盐,突出了其高速二氧化碳还原的潜力。InCe0.4BTC催化剂表现出增强的电荷转移性能和对甲酸盐的优越选择性,从而解决了in基催化剂的重大局限性。密度泛函理论(DFT)计算进一步表明,Ce掺杂改变了催化剂的电子结构,增强了其与*OCHO中间体的相互作用。这些结果突出了InCe0.4BTC作为高效、稳定的二氧化碳减排催化剂的潜力,为可再生能源储存和碳捕获提供了令人兴奋的可能性。
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引用次数: 0
Kinetic and Modeling Studies of the Mechanism of the Dehydrogenation of Mg(BH4)2 to Mg(B3H8)2 Mg(BH4)2脱氢生成Mg(B3H8)2的动力学与模型研究
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186659
Sunil Shrestha, McKinley A. Prager, Kazuumi Fujioka, Rui Sun, Craig M. Jensen
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引用次数: 0
Elastic accommodation and anomalous tetragonality of thin-plate martensite in an Fe-31Ni-10Co-3Ti alloy revealed by in situ neutron diffraction at cryogenic temperatures 低温原位中子衍射揭示了Fe-31Ni-10Co-3Ti合金薄板马氏体的弹性调节和反常四方性
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186668
Takayuki Yamashita, Stefanus Harjo, Wu Gong, Takuro Kawasaki, Shigekazu Morito, Satoshi Morooka, Hidetoshi Fujii, Yo Tomota
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引用次数: 0
Universal synthesis of mesoporous alumina supported nitride catalysts for hydrogen production from ammonia decomposition 氨分解制氢介孔氧化铝负载氮化物催化剂的通用合成
IF 6.2 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-02-06 DOI: 10.1016/j.jallcom.2026.186676
Xiaoyu Tian, Fangfei Lv, Meng Zhang, Wei-Wei Wang, Lili Huo
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引用次数: 0
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Journal of Alloys and Compounds
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