jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Y G Wang | Chuyang Liu | Haochen Qu | Xiangyu Ye | Luwei Shao | Guangbin Ji
Source: Rare Metals (article, 2025-12-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Low‐Frequency Microwave Absorption and Corrosion Resistance of FeSiAl Using Low‐Melting‐Point Glass Phase Coatings ABSTRACT This study developed a FeSiAl@LMPGP composite material to address the demand for low‐frequency electromagnetic absorption. Through controllable heat treatment, FeSiAl particles and PbO nanoparticles self‐assembled into a high‐density Mott–Schottky heterointerface structure, which exhibited a significant built‐in electric field (BIEF) effect. Experimental and theoretical analyses revealed that this structure synergistically enhanced magnetic medium coupling and impedance matching by blocking conductive channels between FeSiAl particles via a dense PbO coating, thereby improving impedance matching. This sample achieved 86% effective coverage in the P band within the frequency range of 0.4–1.1 GHz. Its maximum effective absorption bandwidth (EAB max ) spanned from 1.4 to 4.2 GHz, providing an 86.7% coverage rate for both the L band and S band (EAB 1 , RL ≤ −5 dB). Furthermore, the corrosion current was reduced from 2.66 × 10 −5 A to 6.58 × 10 −6 A, significantly enhancing corrosion resistance. This improvement in intrinsic corrosion resistance was attributed to the regulation of interfacial charge distribution, enhanced polarization, and the formation of a passivation layer facilitated by the Mott–Schottky heterointerface, effectively suppressing corrosion. Theoretical simulations confirmed that PbO‐mediated charge redistribution coordinated the dielectric constant and magnetic permeability parameters, thereby optimizing impedance matching. This research provides critical theoretical and experimental insights for designing low‐frequency electromagnetic absorption materials. Passivation ; Corrosion ; Microwave ; Dielectric ; Permeability (electromagnetism) ; Electrical impedance ; Impedance matching ; Composite number Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Djelloul Nouar | Ahmed Hamdi | Ali Benghia | Mohammed ElSaid Sarhani
Source: Applied Sciences (article, 2025-09-19)
Field: Materials Science — Materials Chemistry

First-Principles Investigation of Structural, Electronic, and Optical Transitions in FexZr1−xO2 Solid Solutions First-principles density-functional theory (PBE, Quantum ESPRESSO) was employed to quantify how Fe substitution modulates the structural, elastic, electronic, and optical behaviour of cubic fluorite FexZr1−xO2 (x = 0.00–1.00). The fluorite FeO2 end member was treated as a hypothetical ambient-pressure limit to trace trends across the solid solution (experimental FeO2 being stabilized in the high-pressure pyrite phase). Mechanical stability was verified via the cubic Born criteria, and composition-dependent stiffness and anisotropy were assessed through Voigt–Reuss–Hill moduli, Pugh ratio, and elastic indices. A strong band-gap narrowing was found—from 3.41 eV (x = 0) to ≈0.02 eV (x = 0.50)—which was accompanied by a visible–NIR red-shift, large absorption (α ≈ 105 cm−1 at higher x), and enhanced refractive index and permittivity; metallic-like response was indicated at high Fe content. Spin-polarized calculations converged to zero total and absolute magnetization, indicating a non-magnetic ground state at 0 K within PBE. The effect of oxygen vacancies (V0)—expected under Fe3+ charge compensation—was explicitly considered: V0 is anticipated to influence lattice metrics, elastic moduli (B, G, G/B), and sub-gap optical activity, potentially modifying stability and optical figures of merit. Stoichiometric (formal Fe4+) predictions were distinguished from V0-rich scenarios. Absolute band gaps may be underestimated at the PBE level. Solid solution ; Refractive index ; Fluorite ; Lattice (music) ; Optical anisotropy ; Anisotropy ; Band gap ; Kramers–Kronig relations ; Stoichiometry Electronic and Structural Properties of Oxides ; Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications
Authors: Sérine Madji | Mohamed Belmedani | Elhadj Mekatel | Sarra Zouaoui | Seif El Islam Lebouachera
Source: Processes (article, 2025-04-27)
Field: Chemistry — Inorganic Chemistry

The Development of a New Bi12ZnO20/AgI Heterosystem for the Degradation of Dye-Contaminated Water by Photocatalysis Under Solar Irradiation: Synthesis, Characterization and Kinetics This study explores the efficiency of heterogeneous photocatalysis in wastewater treatment, which is recognized for inducing significant rates of degradation and mineralization of various contaminants, including dyes. The study focuses on the development of an innovative composite via a combination of the sillenite type semiconductor Bi12ZnO20 and the halide-type semiconductor AgI. Both semiconductors were synthesized via co-precipitation, and their phases were identified using X-ray diffraction and characterized by scanning electron microscopy, Raman spectroscopy, Brunauer–Emmett–Teller analysis for specific surface area, UV–Visible diffuse reflectance spectroscopy, and the point of zero charge. The evaluation of the photocatalytic activity of the Bi12ZnO20/AgI heterosystem was carried out by monitoring the degradation process of Basic Blue 41 (BB41) under solar irradiation conditions. The results of this study revealed that the Bi12ZnO20/AgI heterosystem achieved the efficient degradation of BB41, with a removal rate of 98% after 150 min of treatment. The mineralization study showed that the TOC value decreased from 19.89 mg L−1 to 6.87 mg L−1, indicating that a significant portion of BB41 was mineralized. Via kinetic research, it was established that the degradation process followed a pseudo-first-order mechanism. Furthermore, recycling tests showed that the synthesized heterostructures maintained good structural stability and acceptable reusability over several cycles. These findings highlight the potential of heterogeneous photocatalysis as a promising approach to addressing environmental challenges associated with azo dyes. Photocatalysis ; Degradation (telecommunications) ; Kinetics ; Irradiation ; Contamination ; Characterization (materials science) ; Materials science ; Contaminated water ; Chemistry ; Chemical engineering ; Photochemistry ; Environmental chemistry ; Nanotechnology ; Catalysis ; Organic chemistry ; Computer science ; Physics Pigment Synthesis and Properties
Authors: Amin Moghaddasfar | Ghodsi Mohammadi Ziarani | Rafael Luque | Alireza Badiei
Source: Materials Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Unveiling the synergy between plasma and metal–organic frameworks for next-generation materials: an overview Plasma is a cutting-edge technology that can revolutionize synthesis methods and uniquely develop next-generation materials compared to conventional methods. Metal-organic framework ; Plasma ; Nanotechnology ; Materials science ; Chemistry ; Physics ; Organic chemistry ; Nuclear physics Metal-Organic Frameworks: Synthesis and Applications ; ZnO doping and properties ; Catalytic Processes in Materials Science
Authors: Cameron Reid | Wei Liu | Kondo‐François Aguey‐Zinsou
Source: MetalMat (article, 2025-12-04)
Field: Materials Science — Materials Chemistry

Metal Hydrides‐Based Hydrogen Purification Systems—A Review ABSTRACT This review investigates the critical role of purification for enabling the use of hydrogen from various production pathways. A comparison of purification technologies indicates that metal hydrides‐based hydrogen purification processes could offer an effective, energy‐efficient, and cost‐effective alternative to established pressure swing adsorption methods, with applicability across both small and large industrial scales. Remaining technical challenges to facilitate the translation of metal‐hydrides for hydrogen purification are identified. These includes: (i) the development of better impurities‐resistant hydrides of high storage capacities and rapid hydrogen kinetics, (ii) alternative pressure vessel materials capable of not only withstanding hydrogen embrittlement (HE) but also impurities driven corrosion, and (iii) better vessels architectures and engineering solutions to minimize the energy required to support metal‐hydrides purification process. The need for real‐time hydrogen quality monitoring is also emphasized for enhancing recovery rates and operational controls. Finally, a review of commercial products and demonstration projects highlights the potential of metal hydrides for simultaneous hydrogen purification, storage, and transport, outlining the unique capabilities of these materials. Hydrogen purifier ; Hydrogen ; Pressure swing adsorption ; Hydrogen production ; Hydrogen economy ; Hydrogen embrittlement ; Hydrogen fuel Hydrogen Storage and Materials ; Hydrogen embrittlement and corrosion behaviors in metals ; Catalysts for Methane Reforming
Authors: Joby Sebastian | Chalachew Mebrahtu | Feng Zeng | Regina Palkovits
Source: Angewandte Chemie International Edition (article, 2025-11-03)
Field: Materials Science — Materials Chemistry

Strong Metal‐Support Interactions on TiO <sub>2</sub> ‐Supported Metal Catalysts for Fine‐Tuning Catalysis The concept of strong metal-support interaction (SMSI), a topic of investigation for over four decades, remains an important area of research in heterogeneous catalysis. While substantial progress has been made in understanding SMSI across various metal/support systems, its complexity continues to evolve. TiO<sub>2</sub>, recognized as the first support material to exhibit SMSI, has been instrumental in advancing this understanding. However, the lack of a comprehensive guide on how various factors influence SMSI on TiO<sub>2</sub> has limited the ability to systematically control these interactions. This review seeks to provide a consolidated view of the current understanding of SMSI in TiO<sub>2</sub>-supported metal catalysts. It highlights the sensitivity of SMSI on TiO<sub>2</sub> to a range of parameters, including pretreatment conditions and reaction environments. The dynamic nature of SMSI under reaction conditions is also explored, underscoring its complexity and potential for fine-tuning catalyst performance. Additionally, practical insights into innovative chemical methods for controlling SMSI on TiO<sub>2</sub> are discussed, offering strategies for modulating SMSI to meet specific catalytic requirements. By addressing these aspects, this review aims to offer a valuable guide for the rational design of metal/TiO<sub>2</sub> catalysts, ultimately contributing to a more refined and controllable approach to SMSI on TiO<sub>2</sub>. Catalysis ; Heterogeneous catalysis ; Control (management) ; Reaction conditions ; Range (aeronautics) Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysis and Oxidation Reactions
Authors: Afef Dhaffouli | Pedro Salazar | Michael Holzinger | Soledad Carinelli | Younes Moussaoui | Houcine Barhoumi
Source: Applied Surface Science (article, 2025-08-25)
Field: Chemistry — Electrochemistry

A sol–gel derived GO@SiO2-APTES sensor for Pb (II) detection: enhanced sensitivity, selectivity, and validation in real samples Selectivity ; Sensitivity (control systems) ; Materials science ; Analytical Chemistry (journal) ; Chemistry ; Chromatography ; Organic chemistry ; Engineering Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Gas Sensing Nanomaterials and Sensors
Authors: Jia Xiong | Qiang Sun | Hongxia Gao | Zhiwu Liang
Source: AIChE Journal (article, 2025-05-12)
Field: Chemistry — Inorganic Chemistry

Advancing efficient green <scp>CO</scp><sub>2</sub> capture with hydrothermally recyclable Zr(HPO<sub>4</sub>)<sub>2</sub> catalysts: Experimental and <scp>DFT</scp> insights Abstract Catalytic amine–based solution regeneration has attracted considerable attention due to its potential to reduce energy consumption in carbon dioxide (CO 2 ) separation. However, the limited catalytic activity and cycling stability of catalysts under high–temperature alkaline conditions hinder their industrial application. Herein, zirconium hydrogenphosphate (ZrHP) catalysts, featuring abundant acidic sites, were first utilized for amine solution regeneration. By leveraging its proton donation and acceptance mechanism, efficient monoethanolamine solution regeneration was achieved. The ZrHP–4 catalyst demonstrated a 526% increase in the instantaneous CO 2 desorption rate compared to the non–catalytic test, reducing the relative heat duty by 48%. Moreover, ZrHP–4 exhibited remarkable stability over 10 cycles without requiring regeneration. Density functional theory calculations revealed that ZrHP promotes CO 2 desorption by elongating the C—N bond of carbamate and lowering the proton transfer energy barrier. Therefore, this study offers novel insights into the design and mechanistic understanding of efficient and stable catalysts for amine solution regeneration. Catalysis ; Chemistry ; Chemical engineering ; Materials science ; Physical chemistry ; Mineralogy ; Engineering ; Organic chemistry Zeolite Catalysis and Synthesis ; Carbon Dioxide Capture Technologies ; Catalytic Processes in Materials Science
Authors: Lingyu Kong | Nima Shoghi | Guoxiang Hu | Pan Li | Victor Fung
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

MatterTune: an integrated, user-friendly platform for fine-tuning atomistic foundation models to accelerate materials simulation and discovery Overview of the MatterTune framework, which enables flexible and accurate fine-tuning of pre-trained atomistic foundation models for materials science. Foundation (evidence) ; User Friendly ; Computer science ; Operating system ; Geography Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Electronic and Structural Properties of Oxides
Authors: Wentao Lin | Shukai Wu | Shuli Niu | Zhe Hu | Guangming Chen | Zhuoxin Liu | Yang Huang | Chao Fang
Source: Advanced Science (review, 2025-07-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Critical Design Strategy of Thermogalvanic Hydrogels for Low‐Grade Heat Harvesting Low-grade heat, typically defined as heat at temperatures below 100 °C, is abundant and ubiquitous in the daily environment. However, it is often wasted due to the lack of efficient recovery methods. Thermocells (TECs), which leverage the thermogalvanic effect, provide a promising solution for directly converting low-grade heat to electricity. Recently, thermogalvanic hydrogels (THs) have emerged as an innovative class of materials for high-performance TECs due to their giant thermopower, high flexibility, biocompatibility, and low cost. This review comprehensively summarizes the latest advancement in TH research, with a particular focus on the promising design strategies. First, the fundamental mechanisms underlying thermoelectrochemical conversion in THs are systematically scrutinized. Second, the key metrics are outlined for evaluating TECs. Third, current strategies are highlighted for enhancing the thermoelectrochemical performance of THs, including the modifications of polymer matrix, liquid phase, additives, and others. Additionally, the current applications of TH-based devices are examined in energy harvest and sensing. Finally, the remaining challenges are discussed in the field and provide a forward-looking perspective on the future development of THs. Flexibility (engineering) ; Self-healing hydrogels ; Computer science ; Nanotechnology ; Materials science ; Leverage (statistics) ; Process engineering ; Biochemical engineering ; Engineering Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advanced Thermoelectric Materials and Devices
Authors: Chuanbing Cai | Yao Wen | Shiheng Liang | Lei Yin | Ruiqing Cheng | Hao Wang | Xiaoqiang Feng | Liang Liu | Jun He
Source: Nature Communications (article, 2025-11-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ferroelectricity-driven strain-mediated magnetoelectric coupling in two-dimensional multiferroic heterostructure In the post-Moore era, CMOS technology faces challenges in storage and power consumption. Two-dimensional van der Waals ferromagnets, with their atomically sharp interfaces, enable heterostructure with ferroelectric materials. Through strong magnetoelectric coupling effects, they provide an ideal platform for developing highly efficient magnetoelectric interfaces. Leveraging this ideal platform, this study proposes a strain-modulation strategy based on vertically integrated two-dimensional van der Waals multiferroic heterojunctions Fe<sub>3</sub>GaTe<sub>2</sub>/P(VDF-TrFE) to address these challenges. This structure utilizes the inverse piezoelectric effect of ferroelectric polymers to induce strain. Through magnetoelectric coupling, the heterojunction achieves non-volatile reconfiguration of the magnetic anisotropy constant of Fe<sub>3</sub>GaTe<sub>2</sub> at room temperature. This enables fully reversible electrical control of the anomalous Hall resistance and inverter functionality. Device integration validated reconfigurable logic gates and half-adder circuits, demonstrating ultra-low energy consumption (0.5 aJ), nanosecond-scale write speeds (5 ns), and high operational stability. Heterojunction ; Ferroelectricity ; Multiferroics ; Control reconfiguration ; van der Waals force ; Coupling (piping) ; Magnetic anisotropy ; Inverter Multiferroics and related materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Baiyang Yu | Wenlong Li | Xuan Tang | Lu Cheng | Jiawei Zhang | Shuobing Yang | Fudong Liu | Jing Xu | Ying Zhang | Chengsi Pan | Xiaoming Cao | Yongfa Zhu | Yang Lou
Source: Nature Communications (article, 2025-10-27)
Field: Materials Science — Materials Chemistry

Fe-(μ-O)-Zn dual-atom boosting C-C coupling for direct oxidation of methane to acetic acid using O2 Direct oxidation of methane (DOM) into high-value C2+ products using molecular oxygen (O<sub>2</sub>) is essential for the sustainable production of clean energy and bulk chemicals, but is still challenging due to the difficult C-H activation and uncontrollable C-C coupling process. Herein, we design and construct the Fe-(μ-O)-Zn dual-atom sites by supporting Fe and Zn atoms on ZSM-5 (Fe<sub>1</sub>-Zn<sub>1</sub>/ZSM-5), which achieves the DOM by O<sub>2</sub> to acetic acid under ambient temperature and pressure. The Fe-(μ-O)-Zn dual-atom sites yield an acetic acid productivity of 3006 μmol•g<sub>cat</sub><sup>-1</sup>•h<sup>-1</sup> with 86.8% selectivity (total C2+ products selectivity of 93.0%) for at least 20 hours at 25 <sup>o</sup>C and atmospheric pressure. The mutual electronic modulation between Fe and Zn shifts the d-band center of Fe 3d in Fe-(μ-O)-Zn dual-atom sites upwards, which promotes the formation and stabilization of highly reactive Fe=O species through O<sub>2</sub> photodissociation and thereby enhances the C-H bond activation of CH<sub>4</sub>. The Fe-(μ-O)-Zn dual-atom reaction sites (spatial distance of 2.7 Å) boost the C-C coupling of key CH<sub>3</sub> and HCHO intermediate species, which steadily produce acetic acid and other C2+ oxygenates. This work would broaden the avenue towards the sustainable conversion of methane to value-added C2+ products under ambient temperature and pressure. Methane ; Acetic acid ; Selectivity ; Photodissociation ; Oxidative coupling of methane ; Yield (engineering) ; Oxygen ; Coupling (piping) Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions
Authors: Turki M. Alturaifi | Grace Scofield | Shengchun Wang | Peng Liu
Source: Scientific Data (article, 2025-07-30)
Field: Chemistry — Organic Chemistry

A database of steric and electronic properties of heteroaryl substituents Heteroaryl substituents are important building blocks of functionalized organic compounds in drug discovery, materials science, and catalysis. Quantitative descriptions of steric and electronic properties of heteroaryl substituents are essential in establishing structure-activity relationships and predicting reactivity and properties of heteroaromatic compounds. We introduce HArD, the HeteroAryl Descriptors database, comprising DFT-computed steric and electronic descriptors of >31,500 heteroaryl substituents. The database features heteroaryl substituents comprising 5- and 6-membered rings as well as 5,6- and 6,6-fused ring systems. Different regioisomers and additional substituents on the heteroaromatic ring were included to describe the diverse chemical space of heteroaryl substituents. The database includes 65 descriptors such as buried volume and Sterimol parameters to describe steric effects, atomic charges and HOMO/LUMO coefficients and energies to describe electronic effects, and Harmonic Oscillator Model of Aromaticity (HOMA) values describing aromaticity. In addition, we developed Hammett-type heteroaryl substituent constants (σ<sub>Het</sub>) based on computed heteroaryl carboxylic acid pK<sub>a</sub> values, which aim to extend the broadly used Hammett constants (σ<sub>p</sub> and σ<sub>m</sub>) from substituted phenyl groups to substituted heteroaryl groups. Steric effects ; Chemistry ; Database ; Stereochemistry ; Medicinal chemistry ; Combinatorial chemistry ; Computer science Synthesis and Properties of Aromatic Compounds ; Organic Chemistry Cycloaddition Reactions ; Computational Drug Discovery Methods
Authors: Geoffrey A. Swift | Sai Ram Gajjala | Raşit Koç
Source: Crystals (article, 2025-05-29)
Field: Materials Science — Materials Chemistry

Sintering and Electrical Conductivity of Medium- and High-Entropy Calcium-Doped Four B-Site Cation Perovskite Materials La1−xCax(Co0.25Cr0.25Fe0.25Ni0.25)O3−δ perovskite powders were prepared via a sol-gel process. The A-site was doped with calcium, while four elements—cobalt, chromium, iron, and nickel—in equiatomic amounts made up the B-site. The configurational entropy was calculated to increase with the addition of calcium from medium to high entropy. The synthesized powders were heated to 1400 °C in air for 2 h to sinter them. The effect of doping on the resulting sintered materials was observed via density measurements and electron microscopy. The electrical conductivity was measured in air as a function of temperature to 900 °C. Conductivity versus composition indicates that an increase in entropy has a marked effect on electrical conductivity, leading to two distinct relationships with temperature. Sintering ; Doping ; Perovskite (structure) ; Materials science ; Calcium ; Electrical resistivity and conductivity ; Conductivity ; Mineralogy ; Chemical engineering ; Metallurgy ; Chemistry ; Crystallography ; Physical chemistry ; Electrical engineering ; Optoelectronics Thermal Expansion and Ionic Conductivity ; Perovskite Materials and Applications ; Advancements in Solid Oxide Fuel Cells