jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiangru Wei | Yizhen Chen | Yulu Zhang | Liyue Zhang | Lu‐Fang Ma | Matthew M. Yung | Sen Zhang
Source: Materials and Interfaces (article, 2025-01-23)
Field: Materials Science — Materials Chemistry

Constructing Co Cluster Sites for Selective CO&lt;sub&gt;2&lt;/sub&gt; Hydrogenation via Phase Segregation from Co-Doped TiO&lt;sub&gt;2&lt;/sub&gt; Nanocrystals Article Constructing Co Cluster Sites for Selective CO2 Hydrogenation via Phase Segregation from Co-Doped TiO2 Nanocrystals Xiangru Wei 1, Yizhen Chen 1, Yulu Zhang 1, Liyue Zhang 1, Lu Ma 2, Matthew M. Yung 3 and Sen Zhang 1,* 1 Department of Chemistry, University of Virginia, Charlottesville, VA 22904, USA 2 National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, USA 3 Bioenergy Science and Technology Directorate, National Renewable Energy Laboratory, Denver West Parkway, Golden, CO 80401, USA * Correspondence: sz3t@virginia.edu Received: 7 November 2024; Revised: 2 January 2025; Accepted: 3 January 2025; Published: 23 January 2025 Abstract: This article presents a Co phase segregation strategy for creating stable Co cluster catalytic sites on TiO2, enabling selective CO2 hydrogenation to CO. Through oxidative calcination, pre-synthesized Co-doped brookite TiO2 nanorods transform into a mixed TiO2 phase, leading to the phase segregation of Co species. The resulting Co clusters, stabilized by strong Co-TiO2 interactions during reductive CO2 hydrogenation, effectively suppress the formation of larger nanoparticles. The undercoordinated sites of these clusters promote a high CO production rate with near-unit selectivity, contrasting with Co nanoparticles, which favor CH4 formation under identical conditions. In-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) analysis indicates that the weakened CO adsorption on Co clusters is key to their enhanced CO selectivity, highlighting this method as a promising approach for efficient CO2 utilization. Nanocrystal ; Cluster (spacecraft) ; Materials science ; Doping ; Phase (matter) ; Chemical engineering ; Nanotechnology ; Chemistry ; Optoelectronics ; Computer science ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: S. Stalin | K. Kalaichelvan
Source: Processing and Application of Ceramics (article, 2025-01-01)
Field: Materials Science — Ceramics and Composites

Ceramic-metal interface: Effect of titanium activity on interfacial microstructure formation in vacuum-brazed Al2O3/Al alloy joints Plasma-assisted physical vapour deposition of titanium over an alumina surface, brazed with an aluminium alloy substrate using Al4047 filler, was conducted in a vacuum ranging from 1 ? 10?3 to 10?5 mbar. Microstructure characterization, specifically focusing on the Al2O3-Ti coating interface, aims to explain what mechanism underlies the secure bonding of ceramics to metal and how vapour deposition and vacuum atmosphere play a crucial role in achieving this feasibility. Titanium enhanced the wetting characteristics of the alumina surface through chemical reactions. The TiO2 and Ti3Al reaction compounds were identified at the interface. The Ti-rich phase adjacent to the Al2O3 substrate becomes increasingly discontinuous with brazing time. At the Al2O3-Ti interface, a reaction layer of 0.5-1 ?m thickness was observed at a brazing temperature of 582 ?C held for 40min. In demonstrating defect-free, solidly packed joints, the proposed additive manufacturing approach affirms its suitability for fabricating Al2O3-Al composites at lower joining temperatures, based on the effect of titanium on interfacial bonding characteristics. Brazing ; Microstructure ; Wetting ; Titanium ; Layer (electronics) ; Substrate (aquarium) ; Titanium alloy ; Coating Advanced ceramic materials synthesis ; Advanced materials and composites ; Metal and Thin Film Mechanics
Authors: Emir Erişir
Source: Sakarya University Journal of Science (article, 2025-10-21)
Field: Materials Science — Polymers and Plastics

The Effects of Pre-evaporation Time on the Structure and Performance of Na-Lignosulfonate/PVA Composite Films Lignin, an abundant renewable biopolymer in nature, contains specific structural limitations affecting its application strategies. So, a favoured strategy is to use it into the manufacturing of composite materials with other natural or synthetic polymers. This study examines the impact of controlled accelerated solvent removal (pre-evaporation), a subject that is still not thoroughly explored, on the structural, morphological, and thermal characteristics of Na-lignosulfonate (LS) and polyvinyl alcohol (PVA) composite films. Aqueous solutions containing LS, PVA, glycerol and urea were formulated for the casting of composite films. A pre-evaporation at 85-90 °C for 0 to 240 min was employed to solution enhancing its concentration prior to being poured into moulds. The 13C-NMR and FTIR used for structural characterisation validated the specific aromatic and aliphatic structure of LS. FTIR analysis identified interactions between LS and PVA in the films, indicating changes in the ether bond peaks (~1039 cm⁻¹). TGA demonstrated that LS enhanced the thermal stability of the composites and facilitated carbonisation above 450°C. Examination by SEM of the composite films indicated that the pre-evaporation duration significantly affected the morphology. A 5–14% decrease in film thickness and an increase in pore size and number, particularly on the exposed surface, were observed, but the change did not occur uniformly. LS/PVA films were effectively produced without internal stress during pre-evaporation durations of up to 150 min. At times exceeding 150 min, excessive solvent loss and increased solution viscosity resulted in significant morphological defects such as internal stresses, large pores, and structural integrity failure, leading film casting impossible at 240 min. The study determined that the 150 min pre-evaporation procedure is an essential limit for the production of composite films from these polymers. The results obtained are crucial for improving the processing parameters of lignin-based composites intended for packaging or carbon precursor applications. Composite number ; Casting ; Fourier transform infrared spectroscopy ; Thermal stability ; Solvent ; Biopolymer ; Polyvinyl alcohol ; Aqueous solution Synthesis and properties of polymers ; Advanced Cellulose Research Studies ; Lignin and Wood Chemistry
Authors: Sophie Maguire | John E. O’Brien | Brendan Twamley | Liam Cribbin | Mathias O. Senge
Source: Helvetica Chimica Acta (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Controlling Rotational Motion of Nonplanar Porphyrin Atropisomers by Metal Coordination ABSTRACT Porphyrin atropisomerism is an outstanding tool for the accessibility of shape‐specific molecules, yet over 20 years after the unusual rotational barriers of nonplanar porphyrins were observed, a quantitative relationship remains at large. There is a growing need to control this phenomenon in nonplanar porphyrin systems due to the mounting interest in these systems as enzyme mimics and organocatalysts. Hence, in this work, the influence of steric bulk on the stability of nonplanar 5,10,15,20‐tetraaryl‐2,3,7,8,12,13,17,18‐octaethyl‐porphyrin atropisomers was explored. The library of atropisomeric porphyrins synthesized herein emphasizes the delicate balance that must be achieved between steric bulk without inducing an undesired amount of macrocycle flexibility to obtain an atropisomer with a predictable rotational barrier. To overcome this challenge, a stabilization strategy was devised by exploiting metal coordination to the peripheral porphyrin functionalities, leading to an atroposelective superstructure formation. Atropisomer ; Porphyrin ; Steric effects ; Flexibility (engineering) ; Metal ; Rotation around a fixed axis Porphyrin and Phthalocyanine Chemistry ; Axial and Atropisomeric Chirality Synthesis ; Supramolecular Chemistry and Complexes
Authors: Khaled M. Elsabawy | Marwa M. Bediwy | Ahmed M. Fallatah
Source: Discover Chemistry. (article, 2025-10-13)
Field: Materials Science — Materials Chemistry

Stannic-(Sn4+)-functionalizing of lithium cuprate composites towards CO2/NH3 capture at low temperatures To decrease the levels of air pollutants as dispersed particles, hydrocarbons, CO, CO2 researchers exert much effort to formulate new gas capturing materials. Thus, the current research is presenting a novel, easy method for modifying and activating surface centers on lithium cuprate ceramics through compositing with stannic ions (Sn4+). A specific set of stannic ions (Sn4+-additions) was used to supplement the Li-sites in the Li-Cu-O system. At a sintering temperature of 860 °C and a slow annealing rate of 3ο/min, samples with the general formula Li1 + xSnxCuO2 were meticulously created via an advanced solid state reaction method (where x = 0.0, 0.025, 0.075, and 0.1 mol., respectively). Several analytical methods were used to thoroughly analyze the variation functionalized Sn-added samples. The unit cell dimensions were determined to be a = b = 2.29651, c = 14.7540 A° for the pure lithium cuprate. X-ray diffraction analysis revealed that all Sn-doped lithium cuprate samples primarily belong to the initially doubly trigonal crystal, which eventually has a hexagonal lattice structure with space group #166 (R 3 m). Additionally, stannic ions (Sn4+) in the tetra valence state were verified to exist by X-ray photo-emission spectroscopy (XPS). Microstructural characteristics, such as grain sizes and texture types, were investigated using 3D-atomic force microscopy (3D-AFM) and scanning electron microscopy (SEM). Furthermore, pure and variant functionalized Sn-added samples exhibited moderate to strong dual affinity as to serve as CO2/NH3 geses trappers. Kinetics and mechanisms of adsorption isotherms of gases trapping were proposed and discussed. Cuprate ; Annealing (glass) ; Ion ; Valence (chemistry) ; Scanning electron microscope ; Sintering ; Diffraction ; Lithium (medication) ; Spectroscopy Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Advancements in Battery Materials
Authors: Ngurah Ayu Ketut Umiati | Muchammad Azam
Source: International Journal of Scientific Research in Science and Technology (article, 2025-12-05)
Field: Materials Science — Polymers and Plastics

Biomedical Conductive Polymer: Characteristics and Applications Conductive polymers are functional materials that have attracted increasing attention in biomedical applications owing to their ability to combine electrical properties, mechanical flexibility, and biocompatibility. Their π-conjugated electronic structure enables stable electrical conduction, while doping, chemical modification, and composite formation can improve their performance in physiological environments. Conductive polymers have been utilized in various medical technologies, including biosensors, neural interfaces, electrically controlled drug delivery systems, scaffolds for tissue engineering, wearable devices, and flexible bioelectronics. However, several challenges remain, such as long-term stability, brittle mechanical properties, and degradation under biological conditions of use. Further research on elastomeric materials, self-healing systems, and high-conductivity composites is expected to expand their potential applications in modern healthcare technologies. Overall, conductive polymers offer great prospects as innovative materials for next-generation biomedical devices. Electrical conductor ; Conductive polymer ; Elastomer ; Polymer ; Composite number ; Drug delivery ; Electrically conductive ; Wearable computer Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Andi Besse Khaerunisa | Indah Raya | Hasnah Ntasir | Nunuk Hariani Soekamto | Abdul Wahid Wahab | Rugaiyah A. Arfah | Rizal Irfandi | Eka Pratiwi | Wahyudin Rauf | Andi Adillah Nur Syafirah
Source: Trends in Sciences (article, 2025-07-01)
Field: Chemistry — Organic Chemistry

Design and Evaluation of Mn(II) Cysteine-Alanine Dithiocarbamate Complexes: Insights from Molecular Docking and Cytotoxicity Against MCF-7 Breast Cancer Cells This study aims to synthesize, characterize, and evaluate the anticancer potential of a manganese(II) cysteine-alanine dithiocarbamate complex to overcome challenges posed by drug resistance in breast cancer treatment. The Mn(II) cysteine-alanine dithiocarbamate complex was synthesized using manganese chloride, alanine, cysteine, and carbon disulfide under controlled conditions. The synthesized complex exhibited strong thermal stability (melting point: 200 – 218 °C) and weak electrolyte behavior (conductivity: 1.5 mS/cm at 28 °C). Characterization techniques included UV-Vis (absorption peaks at 253, 274, 284, 294, and 305 nm), FTIR (notable bands at 3338.78, 2918.30, 1597.06 and 689.30 cm⁻¹), XRD (sharp peaks at 28°, 32°, 43°, 60°, lattice parameters a = 3.40 Å, b = 2.48 Å), and SEM-EDS (porous morphology with dominant Mn and S content). Molecular docking revealed strong interactions with estrogen receptor alpha (ERα) through hydrogen bonds, van der Waals forces, and salt bridges, with a binding energy of −59.93 kJ/mol. Cytotoxicity was evaluated on MCF-7 cells using the MTS assay, revealing a dose-dependent inhibition with an IC50 value of 61.66 µg/mL. The Mn(II) cysteine-alanine dithiocarbamate complex exhibits promising structural stability, receptor binding affinity, and cytotoxic potential against MCF-7 breast cancer cells, highlighting its potential as an effective and selective anticancer agent. HIGHLIGHTS A novel Mn(II) cysteine-alanine dithiocarbamate complex was successfully synthesized and structurally characterized using UV-Vis, FTIR, XRD, SEM, and EDS. The complex exhibits good thermal stability (melting point 200–218 °C) and behaves as a weak electrolyte with conductivity of 1.5 mS/cm. Molecular docking analysis shows strong binding affinity to estrogen receptor alpha (ERα), stabilized by hydrogen bonds, van der Waals forces, and salt bridges. The complex demonstrates dose-dependent cytotoxicity against MCF-7 breast cancer cells with an IC₅₀ value of 61.66 µg/mL. The Mn(II) complex shows promising potential as an aternative metal-based anticancer agent, with comparable or better activity than similar Mn-based compounds. GRAPHICAL ABSTRACT MCF-7 ; Dithiocarbamate ; Cytotoxicity ; Docking (animal) ; Alanine ; Chemistry ; Cysteine ; Breast cancer ; Cancer research ; Cancer ; Stereochemistry ; Biochemistry ; Human breast ; In vitro ; Medicine ; Internal medicine ; Amino acid ; Enzyme ; Organic chemistry Organometallic Compounds Synthesis and Characterization ; Synthesis and Characterization of Heterocyclic Compounds ; Metal complexes synthesis and properties
Authors: S.K. Khajamuswareen | G. Sreedevi | K. Venkatarao | K. Srinivas | V. Jayalakshmi
Source: Asian Journal of Chemistry (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Impact of Annealing Temperature on Structural Variations, Optical and Magnetic Behaviour of CdO/FePO4 Nanophosphors In present investigation, cadmium oxide-iron phosphate (CdO-FePO4) nanophosphors were prepared by chemical precipitation method. To understand the internal structural, optical, luminescence variations with effect of annealing temperature, the prepared samples are annealed at 200 ºC and 400 ºC for 8 h. X-ray diffractometry (XRD) analysis of the synthesized powder nanophosphors reveals the presence of an amorphous FePO4 phase along with a crystalline cubic CdO phase at a calcination temperature of 200 ºC. Upon increasing the annealing temperature to 400 ºC, the amorphous FePO4 transitions into a hexagonal crystalline phase, while the CdO phase remains unchanged in its cubic structure. The average crystallite size, lattice strain and dislocation density were also calculated to further characterize the material structure. Field emission scanning electron microscopy (FE-SEM) images show a heterostructured morphology consisting of rectangular flakes surrounded by hexagonal spheres. As the annealing temperature increases, the size of the rectangular flakes decreases and the hexagonal spheres develop into a network structure, forming narrow rod-like morphologies that are distributed over the surface. Energy dispersive X-ray spectroscopy (EDAX) confirms the presence of all requisite elements in the prepared nanophosphors. Fourier transform infrared (FT-IR) spectroscopy indicates vibrational modes corresponding to regular PO4 tetrahedra and metallic Cd-O bonding. With increasing temperature, the energy band gap decreases, it confirms the semiconducting behaviour of the CdO-FePO4 nanocomposites. Annealing (glass) ; Amorphous solid ; Crystallite ; Hexagonal phase ; Luminescence ; Spectroscopy ; Calcination ; Fourier transform infrared spectroscopy ; Band gap Magnesium Oxide Properties and Applications ; Polymer Nanocomposite Synthesis and Irradiation ; Luminescence Properties of Advanced Materials
Authors: Williams de Jesús Jiménez-Martínez | Juan Carlos Vázquez Lira
Source: Mundo Nano Revista Interdisciplinaria en Nanociencia y Nanotecnología (review, 2025-05-08)
Field: Materials Science — Materials Chemistry

Green Nanotechnology a review in last 5 years for AuNPs Green chemistry, based on the principles of Paul Anastas and John Warner, promotes the sustainable synthesis of gold nanoparticles (AuNPs) by reducing the use of toxic substances and minimizing hazardous waste. Traditional methods, which employ reducing agents such as sodium borohydride (NaBH4), generate harmful by-products, while green approaches use natural agents such as plant extracts and microorganisms that act as reductants and stabilizers, without generating toxic waste. These methods are not only safer, but also improve the biocompatibility of AuNPs, making them much more suitable for biomedical applications, notably drug delivery, targeted therapies and molecular diagnostics. The use of natural sources and biocatalysts, such as enzymes or microorganisms, facilitates synthesis under mild conditions, allowing greater control over the shape and size of AuNPs. These nanoparticles can be designed to specifically target cells, improving the efficacy of cancer treatments and reducing adverse effects. In this article we present the main features and advantages of green synthesis of AuNPs for a promising alternative with significant applications in nanomedicine and other technological areas. Nanotechnology ; Colloidal gold ; Materials science ; Nanoparticle Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Muhammad Jawwad Saif | Sajjad Ahmad | Aqsa Mushtaq | Saba Munawar | Ameer Fawad Zahoor | Shoela Ettampola | Ali Irfan | Katarzyna Kotwica-Mojzych | Karol Ruszel | Mariusz Mojzych
Source: Frontiers in Chemistry (article, 2025-12-10)
Field: Chemistry — Organic Chemistry

Ultrasonic-assisted, additive-free Pd-catalyzed Suzuki–Miyaura cross-coupling enabled synthesis of novel arylated benzofuran-triazole hybrids An additive-free and ultrasound-assisted approach has been established for the Suzuki-Miyaura cross-coupling reaction between substituted boronic acid and benzofuran-endowed aryl halides by employing a catalytic amount of Pd(PPh<sub>3</sub>)<sub>4</sub>. The resulting substituted biaryls were then employed as efficient starting materials to furnish a novel library of arylated benzofuran-triazole hybrids <b>13(a-i)</b>. The method offers a facile, efficient, and less time-consuming approach under non-inert conditions to synthesize the targeted derivatives in a good to excellent yield range of 70%-92%. Yield (engineering) ; Catalysis ; Aryl ; Halide ; Reaction conditions ; Boronic acid Catalytic Cross-Coupling Reactions ; Click Chemistry and Applications ; Catalytic C–H Functionalization Methods
Authors: Xavier Zambrana‐Puyalto | Mark Kamper Svendsen | Amalie H. Søndersted | Avishek Sarbajna | Joakim P. Sandberg | Albert L. Riber | Georgy A. Ermolaev | Tara M. Boland | Gleb Tselikov | Valentyn S. Volkov | Kristian S. Thygesen | Søren Raza
Source: ArXiv.org (preprint, 2025-02-13)
Field: Materials Science — Materials Chemistry

Computational discovery of high-refractive-index van der Waals materials: The case of HfS$_2$ New high-refractive-index dielectric materials may enhance many optical technologies by enabling efficient manipulation of light in waveguides, metasurfaces, and nanoscale resonators. Van der Waals materials are particularly promising due to their excitonic response and strong in-plane polarizability. Here we combine ab initio calculations and experiments to discover new high-refractive-index materials. Our screening highlights both known and new promising optical materials, including hafnium disulfide (HfS$_2$), which shows an in-plane refractive index above 3 and large anisotropy in the visible range. We confirm these theoretical predictions through ellipsometry measurements and investigate the photonic potential of HfS$_2$ by fabricating nanodisk resonators, observing optical Mie resonances in the visible spectrum. Over the course of seven days, we observe a structural change in HfS$_2$, which we show can be mitigated by storage in either argon-rich or humidity-reduced environments. This work provides a comparative overview of high-index van der Waals materials and showcases the potential of HfS$_2$ for photonic applications in the visible spectrum. van der Waals force ; Refractive index ; Index (typography) ; Computational chemistry ; Materials science ; Chemistry ; Physics ; Computer science ; Organic chemistry ; Molecule ; Optics ; World Wide Web 2D Materials and Applications ; Boron and Carbon Nanomaterials Research ; Inorganic Chemistry and Materials