jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yongle Zhong | Yuxiang Xiao | Zhengfang Qian | Wen Xiong | Pu Huang
Source: npj Computational Materials (article, 2025-11-22)
Field: Materials Science — Materials Chemistry

High-throughput exfoliation of multiferroic ternary oxide monolayers with high transition temperature and giant spin splitting Two-dimensional (2D) non-van der Waals (non-vdW) materials has garnered significant attention in recent years, driven by the remarkable properties inherent in their parent bulk. However, a comprehensive high-throughput exfoliation strategy for non-vdW materials remains unestablished. In this study, we propose a bond density and binding strength criterion to identify exfoliable crystallographic planes in ABO3 compounds, realizing massive exfoliation of ABO3 monolayers with exfoliation energies as low as 0.049 $$\text{eV}/{{\rm{\mathring{\rm A} }}}^{2}$$. We screened 35 stable ABO3 monolayers, which not only harbor diverse multiferroic orders, but also possess intriguing physical properties, such as high Néel/Curie temperature, giant spin splitting (0.606 eV), and wide band gaps (0 − 3.758 eV). The candidates demonstrate tunable band ordering, transition from semiconductor to spin-polarized metal, and switching between antiferromagnetic/ferromagnetic states, with low barrier energy (9.1 meV/atom). Our study builds an approach for the design and discovery of 2D non-vdW monolayers from crystallogrphic planes, offering versatile phase-controlled electronic and spin capabilities and providing new insights into phase manipulation in 2D spintronic devices. Exfoliation joint ; Spintronics ; Monolayer ; Band gap ; van der Waals force ; Ternary operation ; Multiferroics ; Spin (aerodynamics) 2D Materials and Applications ; Multiferroics and related materials ; Heusler alloys: electronic and magnetic properties
Authors: Cheng Wang | Shuo‐Qing Zhang | Xin Hong
Source: Inorganics (article, 2025-09-25)
Field: Chemistry — Inorganic Chemistry

Theoretical Study on the Ortho–Para Reactivity Difference in Ru-Catalyzed Amination of Aminopyridines via η6-Coordination: Role of Meisenheimer Intermediate Coordination Ability η6-Coordination catalysis has emerged as an effective strategy for activating electron-rich (hetero)arenes toward nucleophilic substitution. Recent experimental studies on Ru(II)-catalyzed amination of aminopyridines revealed a striking ortho–para reactivity difference, with ortho-substituted substrates undergoing efficient amination while para analogs are unreactive under identical conditions. Herein, we present a density functional theory investigation to elucidate the origin of this divergence. Computed free-energy profiles show that both substitution patterns follow a similar stepwise mechanism involving Ru-bound Meisenheimer intermediates and a proton-transfer relay, with C–N bond cleavage/rearomatization as the rate-determining step. However, the para pathway suffers from a substantially higher overall barrier, originating from the intrinsically less stable Meisenheimer intermediates. Energy decomposition analysis indicates that the decisive factor is weaker orbital interaction between the CpRu(II) fragment and the para-substituted Meisenheimer intermediate, whereas electrostatics and dispersion play negligible roles. These findings highlight the key role of metal–substrate orbital interactions in stabilizing dearomatized intermediates, offering mechanistic insights for rational design of η6-coordination catalysis with enhanced reactivity and selectivity. Aminopyridines ; Amination ; Reactivity (psychology) ; Nucleophile ; Catalysis ; Density functional theory Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Роман А. Новиков | Dmitry N. Kholodkov | Irina K. Goncharova | Ashot V. Arzumanyan
Source: Macromolecular Rapid Communications (article, 2025-12-08)
Field: Chemistry — Spectroscopy

Unravelling the Mechanism of Sol–Gel Process: a Key Stage in the Production of Silica Aerogels from Alkoxysilanes The mechanism of the sol-gel synthesis, a key step in the preparation of silica aerogels (SA) from alkoxysilanes, is studied on example of a BF<sub>3</sub>-catalyzed process. "Stop-flow" NMR without MAS is chosen for in situ monitoring of the reaction. Using this procedure, the reaction mixture is maintained at r.t. for a specified time before being frozen to -80°C, at which point all chemical transformations cease, and subsequently studied via NMR. It allows continuous structure studying of both soluble low-molecular-weight intermediates and the successively formed nanoparticles (NPs) within the sol and solid materials (wet gel and SA) under unchanged conditions. 1D, 2D, and 3D <sup>29</sup>Si NMR are used as main method to determine the structure of the Si-intermediates. An extended H-bonded network between both low-molecular- and high-molecular-weight Si-intermediates allows detecting even short-living and difficult-to-detect intermediates. The use of 1D and 2D <sup>1</sup>H, <sup>11</sup>B, <sup>19</sup>F, and <sup>29</sup>Si NMR experiments provides detailed information on the evolution of the BF<sub>3</sub>-precatalyst into B-containing Lewis acids and F-containing Brønsted bases as catalytic species. Their interactions with Si─OEt- and Si─OH-containing intermediates are studied. Using rheology, dynamic light scattering (DLS) and DLS in an electric field, the observations obtained by NMR were confirmed independently. Catalysis ; Nanoparticle ; Aerogel ; Nuclear magnetic resonance spectroscopy ; Reaction mechanism ; Dynamic light scattering ; In situ ; Gel point ; Sol-gel Aerogels and thermal insulation ; Mesoporous Materials and Catalysis ; Ionic liquids properties and applications
Authors: Yu Pang
Source: Applied and Computational Engineering (review, 2025-02-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

-Ga2O3 Heterojunctions for Power Devices: A Review As the development of ultra-wide band gap semiconductors, Ga2O3 has shown potential in power industry. This review focuses on the application of -GaO heterojunctions in power devices. Starting from the development trend of semiconductor materials, it presents the potential of -GaO as the next generation semiconductor material and the p-type doping problems it possesses, thereby proposing the necessity of the heterojunction structure. The article discusses multiple schemes for constructing power devices with -GaO, including doping GaO to form homojunctions, p-NiO/n-GaO heterojunctions, p-GaN/n-GaO heterojunctions, and p-diamond/n-GaO heterojunctions and respectively analyzes their material properties, preparation methods, device performances, and the challenges they face. Through a horizontal comparison of the advantages and disadvantages of different schemes, suggestions on the selection of schemes under different requirements are provided. The article demonstrates the application potential of the GaO in various scenarios, illuminating the promising future of the research and wide development in semiconductor devices. Heterojunction ; Materials science ; Engineering physics ; Optoelectronics ; Computer science ; Engineering Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; Semiconductor materials and devices
Authors: Joni Agustian | Lilis Hermida
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2025-05-27)
Field: Materials Science — Materials Chemistry

Salt-Assisted Mesostructured Cellular Foam (MCF) Silica Synthesis from Bagasse Bottom Ash for Enzymatic Starch Hydrolysis Synthesis of MCF silica is presently conducted solely using TEOS and TMB, with the purpose of immobilizing amylolytic enzymes. Utilizing BBA and KCl to create the salt-assisted MCF silica present a viable option for converting a natural waste into an effective enzyme carrier, given its substantial silica content. The objectives were to produce the MCF silica, to employee the MCF silica as the glucoamylase carrier, and to know characteristics of the immobilized enzyme by conducting hydrolysis of starches. The carrier had surface area of 45.5 m2 g-1, pore volume of 0.12 cm3 g-1, pore size of 9.3 nm, and mesoporous silica type IV. Reduction in the carrier pore diameter and the medium to strong FTIR vibrations indicated free glucoamylase immobilization on carrier. The immobilization reached 88.5% efficiency, influenced by factors such as initial enzyme concentration, PO₄ buffer pH, and temperature, with agitation speed having a minor impact. This optimum value was obtained at the initial enzyme concentration of 9.0 mg mL-1, agitation speed of 120 rpm, buffer pH of 5.5, and temperature of 30°C. Hydrolysis of starches (tapioca, wheat, potato, corn) resulted in Dextrose Equivalent (DE) values ranging from 5.1% to 63.9%, with the immobilized glucoamylase showing better performance in potato starch hydrolysis (DE of 63.9%) and corn starch (DE of 45.6%). The use of BBA in synthesis of the salt-assisted MCF silica proved to be a viable and sustainable alternative for enzyme immobilization, with potential applications in industrial starch hydrolysis. Bagasse ; Hydrolysis ; Salt (chemistry) ; Enzymatic hydrolysis ; Starch ; Chemistry ; Chemical engineering ; Bottom ash ; Materials science ; Organic chemistry ; Pulp and paper industry Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: 鲁普东 Lu Pudong | 吴超 Wu Chao | 王顺利 Wang Shunli
Source: Chinese Journal of Lasers (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

基于超宽禁带半导体镓氧氮的深紫外光电探测器及其电弧检测应用 电弧是气体放电的最终形式，放电过程中产生的光电效应会辐射紫外线，波长主要集中在200~400 nm。因此，通过深紫外光电传感器将电弧产生的光信号转换为电信号，可以检测和评估电弧放电的程度，防患于未“燃”。通过等离子体增强化学气相沉积（PECVD）系统制备了镓氧氮（GaON）薄膜并构建了基于GaON的金属-半导体-金属（MSM）型深紫外光电探测器。实验结果表明，所制备的深紫外探测器在254 nm紫外光照下具有高响应度（0.327 A/W）、高探测率（4.08×1014 Jones）和快响应速度（上升时间为0.708 s，下降时间为0.413 s ）。该探测器在无任何光学聚焦器件的情况下，实现了在室外太阳光环境下对高压脉冲电弧的高灵敏度探测，在工业安全领域中有着潜在的应用价值。 Computer science Ga2O3 and related materials
Authors: Alok Sinha
Source: Bharati International Journal of Multidisciplinary Research and Development (BIJMRD). (article, 2025-01-12)
Field: Materials Science — Materials Chemistry

Nuclear Waste Management: Chemistry and Strategies Nuclear waste management remains one of the most critical challenges in ensuring the sustainability of nuclear energy and mitigating its environmental impacts.This review explores the chemistry underlying various strategies employed for the safe handling, treatment, and disposal of nuclear waste.The paper categorizes nuclear waste into high-level, intermediate-level, and low-level types, discussing their chemical composition and sources.Advanced chemical processes, including solvent extraction, ion exchange, and vitrification, are analyzed for their effectiveness in reducing waste volume and enhancing stability.The role of long-term storage solutions, such as geological repositories, is examined, with a focus on the chemical stability of waste forms and containment materials.Additionally, the environmental implications of nuclear waste are evaluated, highlighting the risks of leakage and the development of chemical strategies to mitigate contamination.Recent innovations, such as novel materials for containment and the recycling of spent nuclear fuel, are reviewed for their potential to address existing challenges.The paper also delves into regulatory frameworks and public perceptions that influence waste management policies.By presenting a comprehensive overview of the chemical aspects of nuclear waste management, this review aims to provide insights into future directions and the development of sustainable practices in the field. Chemistry ; Waste management ; Engineering Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies
Authors: Kun Deng | Kunfeng Chen | Sai Huang | Jinkai Li | Zongming Liu
Source: Materials (review, 2025-08-22)
Field: Materials Science — Materials Chemistry

Research Progress of Persistent Luminescence Nanoparticles in Biological Detection Imaging and Medical Treatment Persistent luminescence nanoparticles (PLNPs) represent a unique class of optical materials. They possess the ability to absorb and store energy from external excitation sources and emit light persistently once excitation terminates. Because of this distinctive property, PLNPs have attracted considerable attention in various areas. Especially in recent years, PLNPs have revealed marked benefits and extensive application potential in fields such as biological detection, imaging, targeted delivery, as well as integrated diagnosis and treatment. Not only do they potently attenuate autofluorescence interference arising from biological tissues, but they also demonstrate superior signal-to-noise ratio and sensitivity in in vivo imaging scenarios. Therefore, regarding the current research, this paper firstly introduces the classification, synthesis methods, and luminescence mechanism of the materials. Subsequently, the research progress of PLNPs in biological detection and imaging and medical treatment in recent years is reviewed. The challenges faced by materials in biomedical applications and the outlook of future development trends are further discussed, which delivers an innovative thought pattern for developing and designing new PLNPs to cater to more practical requirements. Luminescence ; Persistent luminescence ; Nanotechnology ; Nanoparticle ; Materials science ; Biological imaging ; Optoelectronics ; Optics ; Fluorescence Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics
Authors: Chongyan Li
Source: Applied and Computational Engineering (article, 2025-07-24)
Field: Materials Science — Materials Chemistry

Chemical Bond Changes and Automobile Pollution Control: The Mechanism of Bond Breaking and New Bond Formation in Catalytic Converters This paper systematically reviews the mechanisms and technological advancements of catalytic converters designed to achieve the efficient conversion of automotive exhaust pollutants through targeted chemical bond cleavage and formation. Studies indicate that the breaking of N–O bonds and subsequent formation of N≡N bonds at catalyst surfaces represent the core reaction pathways for nitrogen oxides (NOx) reduction. Conversely, the cleavage of C≡O bonds followed by the formation of O=C=O primarily governs carbon monoxide (CO) oxidation processes. Recently developed materials, including single-atom catalysts (SACs) and layered double hydroxides (LDHs), have significantly improved catalytic performance at lower temperatures and reduced dependence on noble metals through optimized bond activation pathways. Notably, Ru-CeO₂ catalysts achieve complete NO–CO conversion at 150°C, while atomically dispersed Rh catalysts realize full NOx conversion at just 120°C. Nonetheless, insufficient low-temperature catalytic activity and undesirable byproduct generation, particularly N₂O, remain significant technical challenges. Future research should integrate surface science and computational materials science to advance non-noble metal alternatives and develop intelligent control systems, thus enabling simultaneous progress in pollutant removal efficiency and carbon neutrality objectives. Bond ; Mechanism (biology) ; Converters ; Catalysis ; Chemical bond ; Chemistry ; Business ; Engineering ; Finance ; Organic chemistry ; Physics ; Electrical engineering Catalytic Processes in Materials Science ; Thermal and Kinetic Analysis ; Lubricants and Their Additives
Authors: Fatma Genç | Serap Senturk Dalgıc | Fatma Kandemirli
Source: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Density Functional Theory Investigation on The Interaction of Formaldehyde with Zn Doped (6,0) SWCNT for Sensor Applications In order to evaluate the sensor capability of Zn-atom doped single-walled carbon nanotube for the detection of formaldehyde molecule, studies were carried out using Density Functional Theory method with wB97XD/6-311G(d,p) level. In this study, Highest Occupied Molecular Orbital Energy, Lowest Unoccupied Molecular Orbital Energy and energy gap were evaluated. Adsorption energy, adsorption enthalpy and Gibbs free energy of adsorption were found. The results showed that formaldehyde interacted with Zn-atom doped single-walled carbon nanotube exothermically and spontaneously. The upward shift of HOMO and LUMO levels due to the interaction suggests that charge transfer occurs from formaldehyde to the carbon nanotube surface. The shifts in vibrational frequency and intensity provide evidence that Zn-atom doped single-walled carbon nanotube can serve as effective optical sensors for formaldehyde. Density functional theory ; Carbon nanotube ; Adsorption ; HOMO/LUMO ; Formaldehyde ; Doping ; Enthalpy ; Gibbs free energy Carbon Nanotubes in Composites ; Boron and Carbon Nanomaterials Research ; Gas Sensing Nanomaterials and Sensors
Authors: Nikolaus Porenta | Luca Piazza | Ralph Spolenak
Source: Discover Nano (article, 2025-12-09)
Field: Materials Science — Materials Chemistry

Electrohydrodynamic redox printing vs. physical vapour deposition: a comparative study of nanoporous Ag morphology and SERS performance The increasing demand for miniaturised, high-performance sensing platforms necessitates materials that can be deposited with high spatial precision. Surface-enhanced Raman spectroscopy (SERS) has emerged as a powerful analytical technique, offering significant signal amplification. Nanoporous (np) metals, particularly np Ag, are promising candidates for SERS substrates due to their high surface area and tunable nanostructure. In this study, we compare np Ag fabricated via electrohydrodynamic redox printing (EHD-RP), an additive manufacturing technique with high spatial resolution, to conventionally produced counterparts using physical vapour deposition (PVD). EHD-RP-derived np Ag exhibits comparable SERS performance to PVD samples. Structural analysis reveals that the density of sub-25 nm pores and the degree of structural disorder strongly contribute to enhancement factors. Additionally, EHD-RP-derived np Ag demonstrates excellent stability under varying illumination conditions and effectively catalyses the plasmon-driven dimerisation of 4-nitrobenzenethiol. These results underscore the potential of EHD-RP for fabricating functional nanostructured materials for integrated sensing applications. Nanoporous ; Electrohydrodynamics ; Raman spectroscopy ; Chemical vapor deposition ; Deposition (geology) ; Physical vapor deposition ; Porosity ; Redox Nanoporous metals and alloys ; Gold and Silver Nanoparticles Synthesis and Applications ; Anodic Oxide Films and Nanostructures
Authors: Nils Fritjof Langlotz | Robin Günkel | Dominik Muth | Imad Limame | Naghmeh Ghadghooni | Max Bergmann | Marcel Kröner | Jürgen Belz | Andreas Beyer | Stephan Reizenstein | Marina Gerhard | Kerstin Volz
Source: npj 2D Materials and Applications (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

MOCVD growth of covalent and 2D GaxSey: a phase validation and characterization Abstract Two-dimensional materials such as gallium selenide (GaSe) hold promise for optoelectronics due to their tunable bandgaps. Gallium sesquiselenide (Ga 2 Se 3 ), a related phase with a direct bandgap, is also suitable for integration on silicon due to its matching lattice constant. We demonstrate wafer-scale synthesis of Ga x Se y by metal-organic chemical vapor deposition, varying growth temperature (450–600 °C) and selenium-to-gallium ratio. To guide phase-pure growth, we construct a phase diagram. Raman spectroscopy confirms phase formation, while mass spectrometry of Di-iso-propyl selenide supports the temperature-dependent phase transition, induced by the actual selenium-to-gallium ratio on the wafer surface. Microscopy reveals distinct morphologies: Ga 2 Se 3 forms epitaxial films with antiphase domains on GaP/Si, while GaSe grows as faceted 〈111〉 -oriented sheets. Optical spectroscopy confirms direct transitions at 1.34 eV (Ga 2 Se 3 ) and 1.89 eV (GaSe). These results demonstrate controlled MOCVD growth of phase-pure Ga x Se y and highlight their potential for silicon-based optoelectronic integration. Metalorganic vapour phase epitaxy ; Epitaxy ; Gallium ; Raman spectroscopy ; Spectroscopy ; Chemical vapor deposition ; Gallium nitride ; Wafer ; Characterization (materials science) 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Nanowire Synthesis and Applications
Authors: Shaimaa Kamel
Source: Journal of Textiles Coloration and Polymer Science (review, 2025-02-01)
Field: Materials Science — Polymers and Plastics

Navigating Challenges and Seizing Opportunities on smart textile - A Review The textile industry is undergoing a transformation focused on sustainability and efficiency. Innovations such as biodegradable fibers made from renewable sources are promoting circularity by recycling materials and reducing waste. Textile-to-textile recycling is converting waste into new fibers, fostering a more sustainable fashion industry. Smart textiles equipped with sensors can monitor temperature and movement, enabling wearable technologies that provide real-time data. 3D knitting technology minimizes waste by producing seamless garments tailored to body contours. Advanced dyeing methods, such as CO₂-based techniques, are reducing water usage and harmful chemicals.Incorporating antimicrobial agents enhances hygiene, while phase changes materials help regulate temperature for comfort. Self-healing textiles extend the lifespan of garments, making them ideal for workwear and outdoor apparel. These innovations are reshaping the textile industry and supporting global sustainability goals..The textile industry is undergoing a transformation focused on sustainability and efficiency. Innovations such as biodegradable fibers made from renewable sources like wood pulp and mycelium are promoting circularity by recycling materials and reducing waste. Textile-to-textile recycling is converting waste into new fibers, fostering a more sustainable fashion industry. Smart textiles equipped with sensors can monitor temperature and movement, enabling wearable technologies that provide real-time data. 3D knitting technology minimizes waste by producing seamless garments tailored to body contours. Advanced dyeing methods, as CO₂-based techniques, are reducing water usage and harmful chemicals.Incorporating antimicrobial agents enhances hygiene, while phase changes materials help regulate temperature for comfort. Self-healing textiles extend the lifespan of garments, making them ideal for workwear and outdoor apparel Textile ; Business ; Architectural engineering ; Engineering ; History ; Archaeology Textile materials and evaluations