jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Peter C. Müller | Linda S. Reitz | Stefan Engel | Richard Dronskowski | Oliver Janka
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — General Materials Science

Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system Intermetallic compounds belong to an important class of materials, not only due to the sheer number of compounds known but also due to their application in everyday life. These compounds possess their very own peculiarities, especially when it comes to chemical bonding. To address this point, bonding analyses based on Crystal Orbital Bond Index (COBI) values, Löwdin charges, and - for the first time - <i>ab initio</i> oxidation numbers (ON <sup><i>ai</i></sup> ) were conducted, all extracted from delocalized plane-wave functions. From the integrated COBI values, to be understood as quantum-chemical bond orders, the differences and similarities in the bonding behavior of the elements, binary and ternary compounds in the Ca-Al-Pt system were analyzed. It became apparent that the Al-Pt interactions, almost regardless of the respective compounds, show significant covalency, while Ca-Al and Ca-Pt interactions are of ionic nature in most cases. Homoatomic Al-Al or Pt-Pt interactions, however, tend to be ambivalent, depending on the respective crystal structure of a given compound. Intermetallic ; Delocalized electron ; Chemical bond ; Ternary operation ; Ionic bonding ; Crystal structure ; Crystal (programming language) Metallurgical and Alloy Processes ; Intermetallics and Advanced Alloy Properties ; Aluminum Alloys Composites Properties
Authors: Kooffreh Okon | Christogonus Oudney Akalezi | Taofik Oladimeji Azeez | Ikechukwu Ignatius Ayogu
Source: Koroze a ochrana materialu (article, 2025-05-01)
Field: Materials Science — Polymers and Plastics

Characterization of nickel (II) oxide nanoparticles synthesized by chemical precipitation technique for corrosion inhibition applications Abstract A novel approach for synthesizing nickel (II) oxide (NiO) nanoparticles was developed by chemically precipitating nickel (II) chloride (NiCl 2 ) derived from dissolving pure solid nickel in concentrated hydrochloric acid. The synthesized nano-particles were then characterized and evaluated as a corrosion inhibitor for mild steel. Structural, morphological, and thermal properties were analyzed using XRD, FTIR, TEM, SEM-EDX, TGA/DTA, and DSC techniques. The nanoparticles exhibited a highly crystalline structure with an average crystallite size of 23.03 nm, which was consistent with TEM analysis showing individual particle sizes between 10.02 and 28.50 nm. Thermal analysis revealed a significant decomposition event at 519.4 °C, indicating high thermal stability. The corrosion inhibition potential was assessed on mild steel specimens coated with an epoxy resin containing 1 wt. % NiO nanoparticles and immersed in a 3.5 wt. % NaCl solution. The results demonstrated a substantial decrease in corrosion rate with the addition of NiO. The epoxy-1 wt% NiO nanocomposite coating provided the highest inhibition efficiency compared to the sample coated with only epoxy resin and the uncoated sample reaching 91.0 % and required a higher activation energy to initiate corrosion compared to both uncoated and neat epoxy-coated samples. This study confirms the successful synthesis of stable, crystalline NiO nanoparticles via a novel chemical precipitation method and establishes their superior performance as an active component in epoxy coatings for robust corrosion protection of mild steel. Corrosion ; Nanoparticle ; Non-blocking I/O ; Nickel oxide ; Nickel ; Thermal decomposition ; Coating ; Oxide ; Precipitation Transition Metal Oxide Nanomaterials ; Corrosion Behavior and Inhibition ; Magnesium Oxide Properties and Applications
Authors: Wenhao Bai | Fei Chang | Kaiwen Li | Y. N. Kou | Wei Tian
Source: Preprints.org (preprint, 2025-10-09)
Field: Materials Science — Materials Chemistry

High-Entropy Materials for Photocatalysis: A Mini Review In recent years, high-entropy materials (HEMs) have emerged as a promising multi-functional material system, garnering significant interest in the field of photocatalysis due to their tunable microstructures, diverse compositions, and unique electronic properties. Owing to their multi-element synergistic effects and abundant active sites, high-entropy photocatalysts enable precise regulation over the separation efficiency of photo-generated charge carriers and surface reaction pathways, thereby significantly enhancing photocatalytic activity and selectivity. The high configurational entropy of these materials also imparts exceptional structural stability, allowing the catalysts to maintain long-term durability under harsh conditions, such as intense light irradiation, extreme pH levels, or redox environments. This provides a potential alternative to common issues faced by traditional photocatalysts, such as rapid deactivation and short lifespans. This review highlights recent advancements in the preparations and applications of HEMs in various photocatalytic processes, including the degradation of organic pollutants, hydrogen production, CO2 reduction and methanation, H2O2 pro-duction, and N2 fixation. The emergence of high-entropy photocatalysts has paved ways for new opportunities in environmental remediation and energy conversion. Photocatalysis ; Charge carrier ; Environmental remediation ; Degradation (telecommunications) ; Catalysis ; Energy carrier Catalytic Processes in Materials Science ; Transition Metal Oxide Nanomaterials ; Advanced Thermodynamics and Statistical Mechanics
Authors: Zonghao Shen | Jacinthe Gamon | Clément Nicollet | Ji Wu | Jean‐Marc Bassat | Mónica Burriel | Stephen J. Skinner
Source: Journal of Physics Energy (review, 2025-10-13)
Field: Materials Science — Materials Chemistry

Probing oxygen ion transport in solid state oxides: a technical review Abstract The study of ion transport in solid state ionic materials underpins the fast development of many electrochemical technologies such as solid state batteries, solid oxide cells, proton conducting solid oxide fuel cells. In order to obtain the ion transport dynamics, different in situ and ex situ techniques have been developed to probe ion transport while each method has its inherent merits and weaknesses. The choice of the method for measuring ionic mass transport primarily depends upon the appropriacy and accessibility of the technique based on sample properties, targeted information of interest and technical limitations. This review introduces aspects of the underlying principles, discusses and compares different techniques available to date in the literature to obtain oxygen mass transport kinetics, primarily focussing on experimental techniques, in particular the isotope exchange depth profiling and electrical conductivity relaxation methods, together with a brief introduction on computational tools. Ionic bonding ; Mass transport ; Oxide ; Oxygen transport ; Solid-state ; Ionic conductivity ; Ion ; Ion transporter Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science
Authors: Chenfei Zhou | Huijie Zhou | Xinyu Qin | Shunyu Gu | Mengyao Zhang | Jifan Chen | L. Zhai | Huan Pang
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bridging MOF properties to 3D printing: a framework for electrochemical energy storage architectures with synergistic porosity-ion dynamics Metal-organic frameworks (MOFs) offer exceptional tunability, high porosity, and chemical versatility, positioning them as highly promising candidates for electrochemical energy storage, particularly batteries and supercapacitors. However, their integration into 3D printingplatforms remains hindered by rheological limitations and structural fragility. This review introduces a property-oriented design framework that strategically aligns key MOF attributes-mechanical flexibility, electrical conductivity, and thermal stability-with specific 3D printing techniques, including Direct Ink Writing (DIW), Fused Deposition Modeling (FDM), Digital Light Processing (DLP), and Selective Laser Sintering (SLS). By leveraging ligand engineering and composite formulation, MOF mechanical-electrochemical properties can be tuned to meet the requirements of various AM methods. This enables the fabrication of advanced battery and supercapacitor electrodes featuring hierarchical porosity, optimized ion transport, and mechanical robustness. We systematically review MOF precursor formats (inks, filaments, resins, powders) and post-processing strategies such as <i>in situ</i> growth and interfacial coating. Breakthrough applications in supercapacitors and batteries demonstrate the transformative potential of this integrated approach. Collectively, this work establishes a design paradigm that bridges porous material chemistry with advanced manufacturing for next-generation electrochemical energy storage architectures. Supercapacitor ; Energy storage ; Fabrication ; Bridging (networking) ; Electrochemical energy storage ; Battery (electricity) ; 3D printing Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; Advancements in Battery Materials
Authors: Guangyu Lu | He Zhang | Ge Cao
Source: Coatings (article, 2025-11-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design and Electrochemical Performance of One-Dimensional Polyaniline Anode Materials: A Review Polyaniline (PANI), as a classical conducting polymer, has attracted significant attention in the field of energy storage due to its low cost, facile synthesis, environmental stability, and unique dual electronic/ionic conductivity. Particularly, one-dimensional (1D) nanostructures of PANI, such as nanowires and nanorods, exhibit superior electrochemical performance and cycling stability, attributed to their high surface area and efficient charge transport pathways. This review provides a comprehensive summary of recent advances in 1D PANI-based anode materials for lithium-ion, sodium-ion, and other types of rechargeable batteries. The specific capacity, rate performance, and long-term cycling behavior of these materials are discussed in detail. Moreover, strategies for performance enhancement through combination with carbon materials, metal oxides, and silicon, as well as chemical doping and structural modification, are systematically reviewed. Key challenges including electrochemical stability, structural durability, and large-scale fabrication are analyzed. Finally, the future directions in structural design, composite engineering, and commercialization of 1D PANI anode materials are outlined. This review aims to provide insight and guidance for the further development and practical application of PANI-based energy storage systems. Anode ; Energy storage ; Electrochemistry ; Fabrication ; Nanowire ; Polyaniline ; Nanostructure ; Composite number Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advancements in Battery Materials
Authors: T. LI | Jichuang Wu | Shufang Zhao | Wenlan Ji | Zhongyi Liu | Jinpeng Li | Young Dok Kim | Wenlei Zhang
Source: Catalysts (article, 2025-12-01)
Field: Chemistry — Inorganic Chemistry

Dynamic Self-Adaptive Behavior of Photocatalysts Harnessing solar energy directly through photocatalysis is an effective approach to addressing the energy crisis and environmental pollution. This green technology enables both sustainable energy production and the removal of environmental contaminants simultaneously. Heterojunction photocatalysts demonstrate superior performance by enhancing light utilization efficiency and inhibiting the recombination of photogenerated electron-hole pairs. The reconstruction of active sites in heterojunction photocatalysts, encompassing changes in their valence states and coordination environments, has been extensively studied. However, the unique structural self-adaptive phenomenon displayed by heterojunction photocatalysts that incorporate flexible components during the photocatalysis process has not been extensively investigated. Indeed, this intriguing self-adaptive behavior may be closely linked to their photocatalytic properties. Extensive studies indicate that this structural self-adaptation is predominantly driven by flexible materials, with flexible metal-organic frameworks (MOFs) finding particularly broad application. Based on this understanding, we briefly summarize and offer insights into the structural design and fundamental principles of such photocatalytic heterojunction catalysts while also providing an outlook for future research. Heterojunction ; Photocatalysis ; Solar energy conversion ; Solar energy ; Sustainable energy ; Valence band Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Nurul Athikah Azizan | Norhaslinda Nasuha | Hawaiah Imam Maarof | Suriati Sufian | W.I. Nawawi
Source: Journal of Electrochemical Science and Engineering (article, 2025-10-18)
Field: Chemistry — Inorganic Chemistry

Iron-rich industrial sludge-derived metal organic framework for enhanced photoelectrochemical degradation of methylene blue The escalating discharge of textile effluents, burdened with persistent dyes such as methy­lene blue (MB), has become a significant global concern. In this study, a surface-engineered iron sludge, denoted as IMS-MOF, was synthesized by modifying iron-rich industrial metal sludge (IMS) to enhance its performance in photoelectrochemical degradation of MB. The IMS-MOF was synthesized via a hydrothermal method, utilizing IMS as the metal ion source and 1,3,5-tricarboxylic acid (BTC) as ligand. Characterization results revealed that IMS-MOF exhibited an increase in surface area (50.34 m² g-1), and porosity (0.27 cm³ g-1) compared to IMS (36.56 m² g-1, 0.19 cm³ g-1). Additionally, the MOF process induced a morphological transition from densely agglomerated particles with rough surface features to well-defined, rod-shaped crystalline structures, characteristic of metal-organic frameworks, thereby sig­nificantly enhancing the specific surface area and active site accessibility. This structural rear­rangement led to a significant increase in the specific surface area and facilitated enhanced access to the active sites within the framework. The band gap reduction in IMS-MOF enhanced its photocatalytic activity under UV light irradiation. Photoelectrochemical degradation studies showed that IMS-MOF achieved higher MB removal efficiency than IMS, with over 90 % MB degradation within a specific contact time. The adsorbent exhibits good adsorption performance over a broad pH range (5-11). By scavenging tests of free radicals generated, hydroxy radicals (·OH) and superoxide radicals (·O2-) were indicated as the reactive oxygen species in the photoelectrochemical degradation. Although IMS-MOF showed a 15.1 % decrease after 10 cycles, it still possessed reusability and stability, indicating that it is qualified for textile wastewater treatment in practice. Methylene blue ; Degradation (telecommunications) ; Radical ; Adsorption ; Specific surface area ; Photocatalysis ; Hydrothermal circulation ; Reusability Metal-Organic Frameworks: Synthesis and Applications ; Water Quality Monitoring and Analysis ; Advanced Photocatalysis Techniques
Authors: Alex Aubert | Konstantin Skokov | Oliver Gutfleisch
Source: Journal of Magnetism and Magnetic Materials (article, 2025-10-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Determining the anisotropy field of permanent magnets: A comparison of current methodologies With the exponential rise of data-driven materials research strategies, datasets play a crucial role in developing models and predicting material properties. However, machine learning requires accurate datasets and well-defined descriptors to ensure reliable predictions. In the field of energy applications, the demand for high-performance and sustainable permanent magnets is growing, and machine learning has the potential to accelerate the discovery of new compounds. One of the key criteria for achieving hard magnetic properties is the magnetocrystalline anisotropy field ( H A ). Ideally, and if available, H A is determined using single crystals of a defined shape. However, growing phase-pure single crystals is not always feasible for certain hard magnetic compounds due to phase stability challenges. In this study, we compare and evaluate the most commonly used methodologies for estimating the anisotropy field using Ce 2 Fe 14 B as a case study. Specifically, we compare different methods –including hard-axis saturation, magnetization area, Sucksmith-Thompson, the law of approach to saturation, and singular point detection– applied to single crystals, aligned polycrystals, and isotropic polycrystals. Our results show that for single crystals, almost all methods provide accurate results within a 2% relative error when the demagnetizing field is properly accounted for. However, for aligned polycrystalline powders, the highest errors are observed, reaching up to 17% compared to single-crystal data. In contrast, for bulk polycrystalline samples, only the singular point detection method using a pulse magnetometer with second derivative analysis enables an accurate estimation of the anisotropy field. These findings are particularly relevant for materials scientists seeking to use reliable descriptors in machine learning datasets and to accurately estimate the anisotropy field to accelerate new hard magnet discovery. • Compared five common methods for determining anisotropy field. • High accuracy found for single crystals when corrected for H d . • Aligned polycrystals show large errors up to 17%. • Bulk polycrystals are accurate with pulse SPD 2nd derivative method. • Provide clear guidelines for accurate H A determination in permanent magnets. Anisotropy ; Magnetocrystalline anisotropy ; Isotropy ; Magnetometer ; Demagnetizing field ; Magnet ; Field (mathematics) ; Magnetization ; Magnetic field Magnetic Properties of Alloys ; Electric Motor Design and Analysis ; Magnetic Bearings and Levitation Dynamics
Authors: Roopshree Banchode | Surajit Das | Shampa Raghunathan | Raghunathan Ramakrishnan
Source: Journal of Physics Condensed Matter (article, 2025-12-30)
Field: Materials Science — Materials Chemistry

Machine-learned potentials for solvation modeling Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions and unfavorable computational scaling of first-principles treatment with system size. Machine-learned potentials (MLPs) have recently emerged as efficient surrogates for quantum chemistry methods, offering first-principles accuracy at greatly reduced computational cost. MLPs approximate the underlying potential energy surface, enabling efficient computation of energies and forces in solvated systems. They are also capable of accounting for effects such as hydrogen bonding, long-range polarization, and conformational changes. This review surveys the development and application of MLPs in solvation modeling. We summarize the theoretical basis of MLP-based energy and force predictions and present a classification of MLPs based on training targets, model types, and design choices related to architectures, descriptors, and training protocols. Integration into established solvation workflows is discussed, with case studies spanning small molecules, interfaces, and reactive systems. We conclude by outlining open challenges and future directions toward transferable, robust, and physically grounded MLPs for solvation-aware atomistic modeling. Solvation ; Scaling ; Workflow ; Computation ; Implicit solvation ; Basis (linear algebra) ; Quantum ; Molecular dynamics ; Potential energy Machine Learning in Materials Science ; Crystallography and molecular interactions ; Advanced Chemical Physics Studies
Authors: Anurup Nayan - | Utsav kumar Prasar - | Deepak Kumar
Source: International Journal For Multidisciplinary Research (article, 2025-03-14)
Field: Materials Science — Materials Chemistry

Impact of Defects on Graphene-Based Nanocomposites: Structural and Functional Considerations Graphene-based nanocomposites have attracted immense interest due to their outstanding mechanical, electrical, and thermal properties, making them suitable for applications in energy storage, electronics, and structural materials. However, the presence of defects—both intrinsic and extrinsic—significantly affects these properties and influences their overall performance. Intrinsic defects, such as vacancies, Stone-Wales defects, and grain boundaries, arise naturally during synthesis and processing, leading to alterations in electrical conductivity, mechanical strength, and thermal stability. Extrinsic defects, introduced through intentional doping and chemical functionalization, modify graphene’s interaction with other materials, enhancing its dispersion, reactivity, and compatibility in composite matrices. Understanding the formation mechanisms of these defects and their impact is critical for optimizing graphene-based nanocomposites. This paper presents a comprehensive review of the types of defects in graphene, their formation methods, and their implications for material performance. It explores defect-engineering strategies such as chemical treatments, ion irradiation, and thermal annealing, which can be leveraged to tailor graphene’s properties to specific applications. Additionally, graphical analyses are provided to illustrate the influence of different defect types on graphene's performance metrics. By offering insights into defect control and optimization, this review aims to aid researchers in developing high-performance graphene-based nanocomposites for next-generation technological applications. Graphene ; Materials science ; Nanocomposite ; Nanotechnology Graphene research and applications ; Graphene and Nanomaterials Applications