jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Silpa Elizabeth Peter | Anshuman Bera | Sivaranjana Reddy Vennapusa | P. Vairavel | N. V. Anil Kumar
Source: Macromolecular Materials and Engineering (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

From Computational Screening to Enhanced Adsorption: Optimized Removal of Toxic Congo Red by Nitrogen‐rich Triazine Polymers ABSTRACT Water pollution is a challenging environmental problem that requires creative and effective remediation strategies. With the relentless increase in the global population and rapid industrialization, our water resources are increasingly threatened. Pollutants from various sources contaminate rivers, lakes, and oceans, thereby affecting ecosystems and human health. In this context, computational and experimental methods have been explored for the adsorption of pollutants, specifically dyes, from water using porous polymers as effective adsorbents. We synthesized an amino‐triazine‐rich sustainable polymer (CCTAT POP), which was confirmed using various characterization techniques, revealing porous amorphous aggregate structures with a surface area of 99 m 2 . g −1 . Computational screening of the various dyes was performed, where Congo Red (CR) exhibited the highest binding energy (−38.38 kcal.mol −1 ) with the lowest energy gap (2.69 eV), for the selective experimental adsorption studies. The adsorbent CCTAT POP achieved a maximum CR decolorization of 96% at a pH of 5 after optimizing various parameters. Both pseudo‐second‐order (PSO) kinetics and the Langmuir isotherm model described the adsorption process, with a maximum adsorption capacity of 46.51 mg.g −1 over 240 min. These spontaneous endothermic chemical adsorptions confirmed the stability and reusability of the polymer over three cycles of use. These results suggest that the synthesized polymer offers a promising and cost‐effective approach for water purification, advancing the field of polymer‐based water treatment technologies. Congo red ; Adsorption ; Langmuir adsorption model ; Polymer ; Endothermic process ; Reusability ; Triazine ; Population ; Amorphous solid ; Environmental pollution Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal ; Environmental remediation with nanomaterials
Authors: Zeeshan Hashmat | Chingmai Ko | Altaf ur Rahman | Milton Andre Tumelero | Matheus J. Lazo | Salah M. El‐Bahy | Sergio Garcia Magalhaes
Source: Scientific Reports (article, 2025-12-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-principles prediction of semiconducting half-Heusler KXP compounds (X: Ca, Sr, Ba) for optoelectronic and photocatalytic applications Full-Heusler and half-Heusler compounds are extensively studied for thermoelectric applications; however, their potential in optoelectronic and photocatalytic devices remains insufficiently explored. In this study, we conducted first-principles calculations to examine the structural, electronic, optical, and photocatalytic properties of newly predicted semiconducting half-Heusler compounds KXP (where X = Ca, Sr, Ba). We confirmed structural stability through negative formation energies and mechanical stability via elastic constants that fulfill the Born-Huang criteria. Additionally, we established dynamical stability by the absence of imaginary phonon frequencies. These semi-conductors, which contain eight valence electrons, adhere to the 18-electron rule. According to HSE06 calculations, they exhibit direct band gaps of 2.37 eV for KCaP, 2.06 eV for KSrP, and 1.78 eV for KBaP, making them promising candidates for visible-light-driven applications. Our optical analysis reveals high absorption coefficients, with maximum values reaching 1.52×10[Formula: see text] cm[Formula: see text] at 5.0 eV for KCaP, 1.30×10[Formula: see text] cm[Formula: see text] at 4.90 eV for KSrP, and 1.24×10[Formula: see text] cm[Formula: see text] at 4.62 eV for KBaP, indicating strong light-matter interactions. Furthermore, an analysis of band edge alignment shows that the valence and conduction band positions correlate with the redox potentials for water splitting, facilitating both oxygen evolution and hydrogen evolution reactions. The strong hybridization between X[Formula: see text] and P[Formula: see text] orbitals enhances charge carrier separation and mobility, thereby reducing recombination losses, which is vital for efficient photocatalysis. Given their thermodynamic and mechanical robustness, KXP half-Heusler compounds present an exciting opportunity for applications in optoelectronic devices and photocatalytic water splitting. Photocatalysis ; Valence (chemistry) ; Charge carrier ; Band gap ; Conduction band ; Water splitting ; Phonon ; Atomic orbital ; Photocatalytic water splitting ; Hybrid functional Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications
Authors: Vanya Lilova | Emil Lilov | Stephan Kozhukharov | Georgi Avdeev | Christian Girginov
Source: Materials (article, 2025-08-01)
Field: Chemistry — Electrochemistry

Comparative Study of the Bulk and Foil Zinc Anodic Behavior Kinetics in Oxalic Acid Aqueous Solutions The anodic behavior of zinc electrodes is important for energy storage, corrosion protection, electrochemical processing, and other practical applications. This study investigates the anodic galvanostatic polarization of zinc foil and bulk electrodes in aqueous oxalic acid solutions, revealing significant differences in their electrochemical behavior, particularly in induction period durations. The induction period's duration depended on electrolyte concentration, current density, and temperature. Notably, the temperature dependence of the kinetics exhibited contrasting trends: the induction period for foil electrodes increased with temperature, while that of bulk electrodes decreased. Chemical analysis and polishing treatment comparisons showed no significant differences between the foil and bulk electrodes. However, Scanning Electron Microscopy (SEM) observations of samples anodized at different temperatures, combined with Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES) analysis of dissolved electrode material, provided insights into the distinct anodic behaviors. X-ray Diffraction (XRD) studies further confirmed these findings, revealing a crystallographic orientation dependence of the anodic behavior. These results provide detailed information about the electrochemical properties of zinc electrodes, with implications for optimizing their performance in various applications. FOIL method ; Materials science ; Anode ; Electrode ; Zinc ; Oxalic acid ; Electrochemistry ; Anodizing ; Scanning electron microscope ; Analytical Chemistry (journal) ; Polarization (electrochemistry) ; Electrolyte ; Electrochemical kinetics ; Inorganic chemistry ; Chemical engineering ; Metallurgy ; Chemistry ; Composite material ; Aluminium ; Physical chemistry Electrochemical Analysis and Applications ; Conducting polymers and applications ; Corrosion Behavior and Inhibition
Authors: Peyman Taheri | Seyedamirhossein Mohseni Armaki | Yaqi Guo | Majid Ahmadi | Roan Streefland | Patrick S. Bäuerlein | J.M.C. Mol | Siddhant Kumar
Source: Research Square (preprint, 2025-04-29)
Field: Chemistry — Electrochemistry

Ion Sensing Based on Frequency-Dependent Physico-Chemical Processes at Electrode/Electrolyte Interfaces Electrolyte ; Electrode ; Ion ; Materials science ; Chemical physics ; Chemical engineering ; Computer science ; Chemistry ; Engineering ; Physical chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Advanced Chemical Sensor Technologies
Authors: N. K. Verma | Pankaj Gupta
Source:  (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Applications of Nanocomposites in Removal of Dyes from Wastewater: A Critical Review Contamination of water by synthetic dyes due to industrial activities is a pressing environmental issue. These dyes are toxic, nonbiodegradable, and pose severe risks to ecosystems and human health. Nanocomposite materials are increasingly recognized for their outstanding capacity to eliminate synthetic dyes from wastewater. By combining exceptionally large surface areas with customizable surface chemistry and catalytic properties, composites such as graphene oxide, zinc oxide, and silver nanoparticles can remove dyes through both adsorption and light-driven degradation processes. Although studies often report removal efficiencies above 90%, real-world implementation is challenged by high production costs, difficulties in scaling up, and concerns over nanoparticle release into the environment. To address these hurdles, researchers are developing greener, more scalable fabrication methods like microwave‑assisted synthesis—to reduce energy consumption and improve material uniformity. At the same time, process optimization models are being applied to fine‑tune reaction conditions and enhance performance under practical treatment scenarios. This comprehensive review provides valuable insights into the current state and future prospects of nanocomposite-based dye removal techniques for sustainable wastewater treatment. Wastewater ; Nanocomposite ; Pulp and paper industry ; Environmental science ; Materials science ; Polymer science ; Waste management ; Nanotechnology ; Environmental engineering ; Engineering Nanomaterials for catalytic reactions ; Synthesis of Tetrazole Derivatives
Authors: Christian Homann | Roos Peeters | Hana Mirmajidi | J.P. van den Berg | Michael W. Fay | Lucas Carvalho Veloso Rodrigues | Eros Radicchi | Akhil Jain | Adolfo Speghini | Eva Hemmer
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Rapid microwave-assisted synthesis of morphology-controlled luminescent lanthanide-doped Gd<sub>2</sub>O<sub>2</sub>S nanostructures Control of the metal ion ratio in a rapid microwave-assisted approach allows for the formation of colloidal lanthanide-doped Gd 2 O 2 S nanostructures of selective morphologies, which show photo- and X-ray excited luminescence. Materials science ; Lanthanide ; Luminescence ; Doping ; Nanostructure ; Morphology (biology) ; Nanotechnology ; Microwave ; Chemical engineering ; Optoelectronics ; Organic chemistry ; Ion Luminescence Properties of Advanced Materials
Authors: Xinyuan Wang | Decheng Feng | Linfeng Li | Tiantong Zhang | Bao Wang | Jian Li | Yunsheng Dai | Wei Li | Jinli Zhang | Jiangjiexing Wu
Source: AIChE Journal (article, 2025-05-21)
Field: Materials Science — Materials Chemistry

Balancing acetylene and hydrogen chloride adsorption through gold‐copper‐nickel synergistic interactions for enhanced acetylene hydrochlorination Abstract Metal promoters enhancing Au catalysts present a promising alternative to toxic mercury chloride. However, achieving an optimal balance between the synergistic benefits of metal promoters and challenges like coke formation remains a significant hurdle. Herein, a low‐loading Au catalyst (0.15 wt.%), synergistically modulated by copper and nickel (designated as AuCu 16 Ni/AC), was developed. The AuCu 16 Ni/AC catalyst exhibits a dynamic restructuring mechanism and synergistic effects, enabling balanced adsorption of acetylene (C 2 H 2 ) and hydrogen chloride. This enhances catalytic efficiency, effectively suppresses coke formation, and significantly improves catalyst stability. As a result, the AuCu 16 Ni/AC catalyst achieves outstanding performance, with a high C 2 H 2 conversion rate of 93.03% under C 2 H 2 gas hourly space velocity conditions of 540 h −1 and a remarkably low deactivation rate of 0.12% h −1 . This work provides a low‐loading, highly stable catalyst with promising industrial applicability while offering novel insights and a theoretical basis for the design of multi‐component catalysts. Acetylene ; Nickel ; Copper ; Chemistry ; Adsorption ; Hydrogen chloride ; Hydrogen ; Inorganic chemistry ; Chloride ; Chemical engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: He Bai | Qing Zhang | Huimin Han | Songshan Jiang | Bo Yu | Shuangkou Chen
Source: Materials (article, 2025-04-03)
Field: Chemistry — Inorganic Chemistry

The Research on the Esterification Deacidification of Vacuum Gas Oil by FeZn Bimetal–Organic Frameworks Catalysts The FeZn-MOFs@Al<sub>2</sub>O<sub>3</sub> catalyst was synthesized under solvothermal conditions. Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), temperature-programmed desorption of ammonia (NH<sub>3</sub>-TPD), and specific Brunauer-Emmett-Teller (BET) surface area and pore volume were used to systematically investigate the effects of different parameters such as molar ratio of iron to zinc, synthesis temperature, and synthesis time on the properties of the materials. The results showed that the optimum synthesis conditions of FeZn-MOFs@Al<sub>2</sub>O<sub>3</sub> composites were 140 °C for 1 h, and the optimum molar ratio of Fe<sup>3+</sup> and Zn<sup>2+</sup> was 1.3:0.7. Under the aforesaid conditions, FeZn-MOFs@Al<sub>2</sub>O<sub>3</sub> had the deacidification rate of vacuum gas oil (VGO) up to 96.3%. The optimum esterification parameters were as follows: the amounts of catalyst and ethylene glycol were, respectively, 2.5 wt% and 4.0 wt% of the sample oil, the reaction temperature was 250 °C, and the reaction time was 1 h. Thermogravimetric analysis ; Catalysis ; X-ray photoelectron spectroscopy ; Scanning electron microscope ; Materials science ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Thermal desorption spectroscopy ; Infrared spectroscopy ; Ethylene glycol ; Desorption ; Chemical engineering ; Chemistry ; Organic chemistry ; Adsorption ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Petroleum Processing and Analysis ; Catalysis and Hydrodesulfurization Studies
Authors: Stoyan Gutzov | Xiaodong Wang
Source: Gels (article, 2025-12-03)
Field: Chemistry — Spectroscopy

Aerogels—Preparation and Properties Aerogels are ultra-light, nanoporous solid materials characterized by extremely high porosity, with up to 99 [...]. Nanoporous ; Porous medium ; Material properties ; Characterization (materials science) Aerogels and thermal insulation ; Mesoporous Materials and Catalysis ; Nanoporous metals and alloys
Authors: Pramod K. Verma | Samir Kumar Nayak | Khushboo Bhardwaj | Sharma S. R. K. C. Yamijala
Source: ChemRxiv (preprint, 2025-04-15)
Field: Materials Science — Materials Chemistry

Realizing Direct Hot-Electron Transfer from Metal Nanoparticles to Per- and polyfluoroalkyl Substances Per- and poly-fluoroalkyl substances (PFAS) are a group of forever synthetic chemicals. They are widely utilized in industries and household appliances because of their remarkable stability and distinctive oil- and water-repellent properties. Despite their broad applications, unfortunately, PFAS are hazardous to all forms of life, including humans. In recent years, the environmental persistence of PFAS has raised significant interest in degrading these substances. However, the strong C−F bonds in these chemicals pose several challenges to their degrada- tion. Plasmons of noble metal nanoparticles (NPs) offer many exciting applications, including photocatalytic reactions. However, an atomistic understanding of plasmon-driven processes remains elusive. In this work, using the real-time time-dependent density functional theory, we have studied the real-time formation of plasmons, hot-carrier generation, and subsequent direct hot-carrier transfer from metal NP to the PFAS. Our simulations show that there is an apparent direct hot-electron transfer from NP to PFAS. Moreover, using Ehrenfest dynamics simulations, we demonstrated that the transferred hot-electrons can efficiently degrade PFAS without requiring any external thermal bath. Thus, our work provides an atomistic picture of plasmon-induced direct hot-carrier transfer from NP to PFAS and the efficient degradation of PFAS. We strongly believe that this work generates the impetus to utilize plasmonic NPs to mitigate PFAS. Electron transfer ; Nanoparticle ; Metal ; Nanotechnology ; Chemistry ; Materials science ; Environmental chemistry ; Photochemistry ; Metallurgy Porphyrin and Phthalocyanine Chemistry ; Molecular Junctions and Nanostructures ; CO2 Reduction Techniques and Catalysts
Authors: Shveta Saini | Shabnum Shafi
Source: International Journal of Scientific Research in Computer Science Engineering and Information Technology (article, 2025-08-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Frontiers in Advanced Materials for Energy Harvesting and Storage in Sustainable Technologies The global pursuit of sustainable energy has spurred transformative innovations in materials designed for energy harvesting and storage, enabling efficient utilization of renewable resources. This manuscript examines recent progress in energy harvesting technologies, including piezoelectric, thermoelectric, and photovoltaic systems, which convert ambient energy sources like vibrations, heat, and sunlight into electrical power. Simultaneously, advancements in storage solutions, such as solid-state batteries, supercapacitors, and novel electrode materials, enhance energy retention and delivery. The integration of nanostructured composites, two-dimensional materials like graphene, and bio-inspired designs has significantly improved energy conversion efficiency, storage capacity, and cycle stability. These developments address critical challenges, including scalability, cost-effectiveness, and environmental sustainability, through initiatives like battery recycling and the use of non-toxic materials. The abstract explores diverse applications, from wearable electronics and autonomous devices to grid-scale energy storage, and underscores the importance of interdisciplinary research to drive the transition toward a clean energy future. Sustainable energy ; Energy storage ; Energy harvesting ; Environmental science ; Business ; Process engineering ; Architectural engineering ; Environmental economics ; Materials science ; Energy (signal processing) ; Engineering ; Renewable energy ; Electrical engineering ; Economics ; Physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advanced Thermoelectric Materials and Devices
Authors: Steven R. Spurgeon | Grace Guinan | Michelle A. Smeaton | Brian C. Wyatt | Steven Goldy | Hilary Egan | Andrew Glaws | Garritt J. Tucker | Babak Anasori
Source: Research Square (preprint, 2025-11-12)
Field: Materials Science — Materials Chemistry

Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes Crystallographic defect ; Hierarchy ; Point (geometry) ; MXenes ; Topology (electrical circuits) ; Dimension (graph theory) ; Lattice (music) MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Anil Gorakh Darekar | Shridhar P. Saptale
Source: International Journal of Environmental Sciences (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

Organic Transformations using Heterogeneous Polyoxometalate Catalysts Polyoxometalates (POMs), a class of discrete metal-oxygen clusters, have emerged as highly versatile and efficient catalysts for various organic transformations due to their tunable acidity, redox properties, and structural diversity. When immobilized onto heterogeneous supports, POM catalysts exhibit enhanced reusability, stability, and environmental compatibility, addressing critical challenges in green and sustainable chemistry. This paper comprehensively explores the advancements in organic transformations—such as oxidation, hydrolysis, alkylation, and condensation reactions—using heterogeneous POM catalysts. Emphasis is placed on the catalytic mechanisms, structure-activity relationships, and synergistic effects arising from the interaction between POMs and their supports. Furthermore, recent innovations in catalyst design, surface modification, and nano-structuring are discussed to highlight the future potential of these materials in industrial-scale applications. The review underscores the importance of heterogeneous POMs in developing cleaner and more energy-efficient processes in modern synthetic organic chemistry. Polyoxometalate ; Catalysis ; Chemistry ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Chemical Synthesis and Reactions ; Catalysis and Oxidation Reactions
Authors: Geunho Choi | Changhwan Lee | Ji‐Eun Kim | Insoo Ye | Keeyoung Jung | Inchul Park
Source: Materials Horizons (article, 2025-12-02)
Field: Materials Science — Materials Chemistry

Generative inverse design for microstructure control in precursors for Li- and Mn-rich layered-oxide cathodes Microstructures often dictate materials' performance, yet they are rarely treated as an explicit design variable because microstructures are hard to quantify, predict, and optimize. We built an image-centric, closed-loop framework that makes microstructural morphology a controllable objective and demonstrate its use case with precursors for Li- and Mn-rich layered oxide cathodes. This work presents an integrated, AI-driven framework for the predictive design and optimization of lithium-ion battery cathode precursor synthesis. This framework integrates a diffusion-based image generation model, a quantitative image analysis pipeline, and a particle swarm optimization (PSO) algorithm. By extracting key morphological descriptors such as texture, sphericity, and median particle size (<i>D</i><sub>50</sub>) from SEM images, the platform accurately predicts SEM-like morphologies resulting from specific co-precipitation conditions, including reaction time-, solution concentration-, and pH-dependent structural changes. We experimentally validated that our optimization pinpoints synthesis parameters yielding user-defined target morphologies of Li- and Mn-rich (LMR) layered oxide materials, with predicted and synthesized structures showing close agreement. This framework offers a practical strategy for data driven materials design, enabling both forward prediction and inverse design of synthesis conditions and paving the way toward autonomous, image-guided microstructure engineering. Microstructure ; Inverse ; Particle swarm optimization ; Cathode ; Oxide ; Particle (ecology) ; Work (physics) ; Image (mathematics) Machine Learning in Materials Science ; Advancements in Battery Materials ; Advanced Electron Microscopy Techniques and Applications