jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adil Chakir | B. Mehdaoui | Abdeslam EL BOUARI
Source: Acta Crystallographica Section A Foundations and Advances (article, 2026-03-30)
Field: Materials Science — Materials Chemistry

Advancing mullite-based ceramics for solid oxide fuel cells and electrolysis cells Mullite-based ceramics have garnered significant attention as promising materials for Solid Oxide Fuel Cells (SOFCs) and Solid Oxide Electrolysis Cells (SOECs), owing to their exceptional structural versatility, high ionic and electronic conductivity, and chemical stability under high-temperature conditions.This study delves into the potential of tailored oxides with the general formula RMO, where R is a rare earth element and M is a transition metal, as key materials for electrodes and electrolytes in SOFC and SOEC applications.The influence of strategic dopants, including Sr and Ce, is systematically investigated to optimize oxygen vacancy concentrations and enhance catalytic activity at the electrode-electrolyte interface.Employing a combination of solid-state synthesis and advanced characterization techniques, we fine-tune the phase stability, electrical conductivity, and microstructural properties of these ceramics.The electrochemical performance of RMO materials is evaluated in both fuel cell and electrolysis modes, demonstrating improved ionic conductivity, reduced polarization losses, and enhanced operational efficiency.In addition to material design, innovative approaches such as interface engineering and composite material strategies are explored to mitigate degradation mechanisms and ensure long-term stability in dual-mode operation.Preliminary results highlight the exceptional potential of RMO-based ceramics for efficient hydrogen production and sustainable electricity generation, with a focus on scalability, cost-effectiveness, and compatibility with existing SOFC and SOEC systems.This work advances the understanding of Mullite-based ceramics as multifunctional materials tailored for high-temperature electrochemical applications and underscores their critical role in the transition toward sustainable energy solutions. Oxide ; Ceramic ; Electrolysis ; Electrolyte ; Ionic conductivity ; Electrochemistry ; Fuel cells ; Polymer electrolyte membrane electrolysis ; Anode ; Solid oxide fuel cell Advancements in Solid Oxide Fuel Cells ; High-Temperature Coating Behaviors ; Advanced ceramic materials synthesis
Authors: Jonas Hänseroth | Max Großmann | Malte Grunert | Erich Runge | Christian Dreßler
Source: ArXiv.org (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

High-throughput screening and mechanistic insights into solid acid proton conductors Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput screening strategy that directly computes proton diffusion coefficients, enabled by machine-learned interatomic potentials fine-tuned to ab initio data. Starting from more than six million materials, our screening -- based on structural motifs rather than empirical descriptors -- identifies $27$ high-performing proton conductors, including over ten previously unexplored compounds. These include sustainable and commercially available materials, candidates that have not yet been synthesized, organic systems that fall outside conventional design rules, and known proton conductors that validate our approach. Importantly, our findings reveal a universal oxygen--oxygen distance of approximately $2.5$~Å at the moment of proton transfer across diverse chemistries, providing mechanistic insight and showing that macroscopic proton conductivity emerges from the interplay between anion rotational dynamics, hydrogen-bond network connectivity, and proton-transfer probability. Proton ; Electrical conductor ; Ab initio ; Conductivity ; Proton transport ; Ab initio quantum chemistry methods Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Solid-state spectroscopy and crystallography
Authors: Chenwei Lu | Simon J. Teat | Joe Santarelli | Ji-Hye Park
Source: ACS Materials Letters (article, 2026-04-07)
Field: Chemistry — Inorganic Chemistry

Photoresponsive Metal–Organic Frameworks via Benzotrithiophene-Based Unique Double-Linker Walls Photoresponsive metal–organic frameworks (MOFs) are key materials for optical devices and photocatalysts. Linker structures that induce strong π–π interactions are ideal to produce such MOFs. We designed and synthesized a new linker, benzophenyltrithiophenecarboxylate (BPTTC), to induce π–π interactions by leveraging its conjugated and planar structure. Our synthetic efforts yield single crystals of Zn-BPTTC, which exhibited a rare double-linker structure, supported by synchrotron single-crystal X-ray crystallography. We then successfully synthesized an isostructural Cu-BPTTC, which supports the double-linker structure. Both MOFs exhibit photoluminescence and photocurrent density around 250 μA cm–2. Computational studies corroborate the influence of π–π interactions in double-linker wall formation and electronic structure differences from single-linker MOFs. This work highlights the importance of conjugated planar linker designs that leverage the proximity of linkers in the MOF structure to achieve photoresponsiveness. We envision that future conjugated linker designs for double-linker-based MOFs can further fine-tune their photophysical properties. Work (physics) ; Process (computing) ; Feature (linguistics) ; Context (archaeology) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Surface Chemistry and Catalysis
Authors: Albert Guirguis | Lachlan Miller | Martin Stoet | Debra J. Searles | Egan H. Doeven | Lingxue Kong | Huanting Wang | Luke C. Henderson
Source: Materials Today Sustainability (article, 2026-03-14)
Field: Materials Science — Materials Chemistry

Boosting the adsorption capacity/selectivity of graphene oxide membranes via photocatalytic perforation for water treatment Designing a porous morphology with surface functionality and reactivity is one of the persistent challenges to realising the potential of nanoporous graphene in energy-efficient membranes. Herein, the authors developed precisely tuned adsorption membranes derived from graphene with well-defined capacity ranges and removal kinetics for several organic molecules as representative effluents discarded in wastewater. A photocatalytic etching procedure was employed to perforate ultrathin graphene oxide, generating a variety of in-plane nanopores with diameters ranging from 20 - 100 nm and a maximum surface density of 10 3 pores/μm 2 based on the perforation conditions. Fine-tuning the perforation conditions enables the model’s effluent surface adsorption capacity of perforated membranes to be precisely engineered. This surface modification achieved the highest dye adsorption capacity of 800 mg/g for cationic organic molecules (e.g., methylene blue), which was 4 times greater than that of analogous pristine materials. These membranes also showed preferential selectivity for cationic/ionic molecules, achieving 40% greater selectivity than pristine membranes. Molecular dynamics simulations considered the mobility of the dyes at the atomic level and suggest that methylene blue can diffuse faster through the pores into the graphitic sheets, than the Evans blue dye molecules. These findings supported experimental trends, enabling comparisons based on dye mobility and revealing the interactions between functional groups of dye molecules and the chemistry of nanoporous graphene membranes. • Perforation-generated graphene with tunable nanopores. • Adsorption capacity tuned by etching, reaching up to 800 mg/g for dyes • Cationic dye selectivity enhanced by 40% compared to pristine graphene. • Molecular dynamics revealed faster methylene blue diffusion through pores • Surface chemistry and pore structure governed dye–membrane interactions Graphene ; Adsorption ; Water treatment ; Oxide ; Membrane ; Photocatalysis Graphene research and applications ; Graphene and Nanomaterials Applications ; Membrane Separation Technologies
Authors: Danilo Marchetti | Riccardo Testa | Alessandro Pedrini | Chiara Massera
Source: Coordination Chemistry Reviews (article, 2026-01-27)
Field: Chemistry — Organic Chemistry

Pushing the boundaries: The path of mechanosynthesis toward the assembly of supramolecular organic frameworks Supramolecular organic frameworks (SOFs), synthetic frameworks assembled via non-covalent interactions, are being extensively studied for their applications as porous functional solids endowed with flexibility, reversibility and tunability of stimuli-responsive properties. This review explores the use of mechanosynthesis as a versatile strategy for their rational design and green synthesis, while expanding their structural and functional diversity. After an overview of the path followed by supramolecular mechanochemistry from the assembly of cocrystals to the complexation of host-guest systems in the solid state, we have detailed the mechanosynthesis of hydrogen-bonded organic frameworks (HOFs) and the less-explored halogen-bonded organic frameworks (XOFs), highlighting the advantages of solid-state methods in promoting reactivity, sustainability, and access to otherwise unattainable architectures. Mechanochemical synthesis offers a promising yet largely unexplored route to supramolecular organic frameworks (SOFs), with the potential to fine-tune their topology and properties through a green and efficient process. • Supramolecular Organic Frameworks are flexible, tuneable porous materials. • Mechanosynthesis is a green, versatile strategy for synthesising SOFs. • The review covers the path of supramolecular mechanochemistry. • The mechanosynthesis of HOFs and XOFs is presented. Mechanosynthesis ; Supramolecular chemistry ; Mechanochemistry ; Supramolecular catalysis ; Path (computing) ; Rational design Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Donia Hussein | Bahaa M. Abu-Zied | Soliman A. Soliman
Source: Catalysis Letters (article, 2026-03-19)
Field: Materials Science — Materials Chemistry

Hydrogen Evolution via NaBH4 Hydrolysis over Green Synthesized NiOx-C Nanocomposites Calcination ; Nanocomposite ; Catalysis ; Hydrogen ; Fourier transform infrared spectroscopy ; X-ray photoelectron spectroscopy ; Hydrolysis ; Hydrogen production Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Catalysts for Methane Reforming
Authors: Yanfei Zhang | Xiaoting Li | Jinxin Liu | Ning Ma | Minli Tao | W. Zhang
Source: Reactive and Functional Polymers (article, 2026-01-07)
Field: Chemistry — Organic Chemistry

Guanidine-functionalized polyacrylonitrile fiber as efficient heterogeneous catalyst: Tuning hydrophilicity for optimized catalytic microenvironment Polyacrylonitrile ; Catalysis ; Thermogravimetric analysis ; Yield (engineering) ; Fiber ; Ionic liquid ; Substrate (aquarium) Chemical Synthesis and Reactions ; Carbon dioxide utilization in catalysis ; Multicomponent Synthesis of Heterocycles
Authors: Mohammad Mahdi Rostamabadi | Fuat Topuz | Elham Assadpour | Hadis Rostamabadi | Seid Mahdi Jafari
Source: Food Hydrocolloids (article, 2026-01-05)
Field: Materials Science — Biomaterials

Role of cross-linking in improving the spinnability of biopolymers for production of electrospun fibers/nanofibers Electrospinning ; Link (geometry) ; Polymer ; Fiber ; Cross-link ; Folding (DSP implementation) ; Chain (unit) Electrospun Nanofibers in Biomedical Applications ; Nanocomposite Films for Food Packaging ; Silk-based biomaterials and applications
Authors: Yezi Hu | Chumin Yan | Duoyue Tang | Peng Wang | Yi Liu | Defa Wang | Zewen Shen | Zhuoyu Ji | Xiangke Wang | Guixia Zhao | Jun Deng | Martin Muhler | Jinhua Ye
Source: Journal of the American Chemical Society (article, 2026-03-05)
Field: Chemistry — Organic Chemistry

Unsymmetric α,ω-Diol Oxidation into Aliphatic Hydroxyaldehydes: Active Organic Intermediates with Exceptionally High Value Hydroxyaldehydes are terminally differentiated building blocks and key intermediates for organic synthesis. Unsymmetric oxidation of α,ω-diols to aliphatic hydroxyaldehydes is rarely developed due to the tremendous difficulties and challenges to avoid overoxidation. Here, we disclose a heterogeneous photocatalytic approach with Pt-loaded TiO<sub>2</sub> as a photocatalyst to realize the semioxidation of α,ω-diols to aliphatic hydroxyaldehydes. 6-Hydroxyhexanal is produced via photocatalytic dehydrogenation of 1,6-hexanediol at a rate of ca. 21.7 g/m<sup>2</sup>/h with selectivity higher than 96% and simultaneous generation of stoichiometric amounts of H<sub>2</sub>. The absence of aggressive oxygen-based radical species, appropriately controlled oxidation capacity of photogenerated holes, low affinity of hydroxyaldehyde for photocatalysts in the suitable acetonitrile solvent matrix, and fine-tuned reaction temperature ensure that the oxidation of 1,6-hexanediol terminates at 6-hydroxyhexanal. This work reports on a conceptual breakthrough in photocatalytic interface design for high-value-added molecular synthesis via controlled surface redox reactions. Dehydrogenation ; Acetonitrile ; Photocatalysis ; Selectivity ; Stoichiometry ; Redox ; Solvent Radical Photochemical Reactions ; TiO2 Photocatalysis and Solar Cells ; Advanced Photocatalysis Techniques
Authors: Liuyang Chen | Shaoguang Zhang
Source: ChemRxiv (article, 2026-02-05)
Field: Chemistry — Inorganic Chemistry

Dicationic Tetrylene Ligands Modulate Pt0 π-Acid Catalysis Dicationic heavy tetrylenes [E]2+ (Ge, Sn, Pb) represent a rare class of potentially ambiphilic yet electron-withdrawing ligands for transition-metal catalysis and bond activation. However their broader exploration has been hampered by intrinsic instability, donor quenching, and weak polycation–metal affinity. Here we overcome these limitations by utilizing neutral double-decker bis(phosphinophenylimino)pyridine ligand 1 to anchor Pt0 and [E]2+ in a one-pot synthesis, forming a series of heterobimetallic [2E]2+. [E]2+ as Z-type ligands results in polarized Pt0→EII interaction, which leads the rare square-planar geometries for Pt0 centers and consequently π-acid catalysis on a Pt0 center. [2E]2+ is ambiphilic, binding isocyanides at Pt and [M(CO)5] fragments at the tetrel center (E = Sn, M = Cr, Mo, W), respectively. Using νCN of isocyanide adducts as an IR probe, we benchmark the σ-acceptor strength of [E]2+ across the platform for the first time (Ge2+ > Sn2+ > Pb2+). This trend translates directly into Pt0-catalyzed 1,6-enyne cycloisomerization, enabling up to ~1,000-fold rate tuning via (i) element identity (Ge, Sn, Pb) and (ii) Lewis-acid binding at E (e.g., [M(CO)5]; M = Cr, Mo, W). Collectively, these results establish a coarse-to-fine tuning strategy for Pt0 π-acidity using a modular and electronically adjustable [E]2+ ligand platform, representing a new main-group strategy for catalyst design. Ligand (biochemistry) ; Catalysis ; Isocyanide ; Adduct ; Benchmark (surveying) Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis ; Organoboron and organosilicon chemistry
Authors: Zijian Chen | Xiang Xu | Xiaoyu Qiu | Jie Tu | Yating Xu | Ye Li | Yujie Zhou | Chen Zhou | Zhao Guan | Wenyi Tong | Ni Zhong | Pinghua Xiang | Chungang Duan | Binbin Chen
Source: Advanced Functional Materials (article, 2026-03-10)
Field: Materials Science — Materials Chemistry

Manipulation of Magnetism and Hall Effects in Oxide Superlattices by Dimensionality Crossover and Interfacial Dzyaloshinskii‐Moriya Interaction ABSTRACT Dimensionality crossover can bring about distinct functionalities in solid materials. Here, the manipulation of magnetism and Hall effects in atomic‐scale oxide superlattices of SrRuO 3 /LaFeO 3 by harnessing the dimensionality effect in conjunction with the interfacial Dzyaloshinskii‐Moriya interaction is demonstrated. As the electronic system approaches the thickness‐driven magnetic transition and the concurrent metal‐to‐insulator transition, the drastic change in electronic band structure induces an unexpected sign reversal of the ordinary Hall coefficient at low temperature along with a distinct temperature dependence of the anomalous Hall resistivity. This carrier‐type inversion can also be controlled by fine tuning of the interlayer exchange interaction between neighboring SrRuO 3 layers, attesting to the crucial role of dimensionality. Moreover, topological Hall effects have been uncovered for a narrow thickness window of SrRuO 3 , which is attributed to the inherent Dzyaloshinskii‐Moriya interaction at the G‐type antiferromagnetic/ferromagnetic interface with minimal structural modification. Such topological Hall effect vanishes as the LaFeO 3 layer is thinned to a single monolayer, confirming its intimate correlation with the antiferromagnetism of LaFeO 3 . Our results illustrate the effective control of magnetic and electronic properties in artificial oxide crystals via atomically precise synthesis. Magnetism ; Antiferromagnetism ; Curse of dimensionality ; Hall effect ; Superlattice ; Oxide Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics ; Magnetic and transport properties of perovskites and related materials
Authors: T. Yu. Osadchaya | A. V. Afineevskii | D. A. Prozorov | K. A. Nikitin | D. V. Smirnov
Source: Moscow University Chemistry Bulletin (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Liquid-Phase Hydrogenation of 1-Methyl-4-nitrobenzene under Conditions of Partial Deactivation of the Supported Nickel Catalyst This work presents a study of the kinetic features of liquid-phase hydrogenation of 1-methyl-4-nitrobenzene (4-nitrotoluene) in the presence of a supported nickel catalyst Ni/SiO2 modified by controlled introduction of sulfide ions. The aim of the study is the determination of the correlation between the degree of deactivation of the active sites of the catalyst and its catalytic activity in the reduction reaction of the nitro group. Six catalysts with different concentrations of nickel are synthesized, the physicochemical properties of which are characterized by energy-dispersive analysis, X-ray diffraction analysis, and low-temperature adsorption of nitrogen. Controlled deactivation is executed by introducing different amounts of a solution of Na2S into the reaction medium. It is found that a sulfide ion predominantly interacts with surface nickel atoms, decreasing the activity of the catalyst proportionately to the amount of adsorbed ions. It is experimentally determined that, on average, 1.5 sulfur atoms block one atom of surface nickel Ni0. It is demonstrated that partial deactivation makes it possible to directionally vary the activity and, potentially, selectivity of the catalyst due to the modification of its surface. The results indicate a possibility of using deactivation as an instrument for fine tuning of catalytic properties in hydrogenization processes. Catalysis ; Nickel ; Nickel sulfide ; Adsorption ; Sulfide ; Selectivity Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: Darakshan Parveen | Radhika Shrivas | Ganping Wang | Laurent Maron | Dipak Kumar Roy
Source: ChemistryEurope (article, 2026-03-01)
Field: Chemistry — Organic Chemistry

Switchable Magnesium Catalysis: Dehydrogenative Borylation Versus Hydroboration of Terminal Alkynes Organoboranes are key intermediates in modern synthetic chemistry, yet their preparation often relies on precious metal catalysts and multistep protocols. We report, for the first time, the dehydrogenative borylation of terminal alkynes using a three‐coordinate magnesium complex. Uniquely, the reaction outcome is tunable, switching between dehydrogenative borylation and hydroboration depending on the ligand framework and solvent environment. Mg‐complex bearing oxygen‐bridged spacer selectively promotes dehydrogenative borylation with high efficiency, whereas ethylene‐ or phenyl‐linked analogues favour hydroboration. Solvent polarity further modulates chemo‐selectivity, offering control over divergent alkyne borylation pathways with a single catalytic platform. Mechanistic studies, supported by Density Functional Theory (DFT) calculations, reveal that the change in selectivity arises from distinct energy barriers for CH activation versus alkyne insertion, which are governed by the ligand framework's steric and electronic features. Controlled experiments enabled the isolation of the active catalyst and intermediate, which was spectroscopically detected, validating the proposed catalytic cycle. The borylated products are versatile precursors for further derivatization, demonstrating the method's broad synthetic utility. The reaction proceeds efficiently on a gram‐scale, delivering alkynyl boronates in high yield. This work showcases magnesium as a sustainable platform for CB bond formation, in which fine‐tuning of the ligand and solvent medium unlocks new main‐group reactivity. Borylation ; Hydroboration ; Alkyne ; Catalysis ; Ligand (biochemistry) ; Steric effects ; Solvent Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Source: BAKU STATE UNIVERSITY JOURNAL of PHYSICS & SPACE SCIENCES (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Optical Behavior of Boron Doped GaSe Single Crystals in the Visible – NIR Region Boron-doped 1- ( = 0.3, 0.5 1.0%) single crystals were successfully synthesized and their optical properties were investigated using UV-Vis spectroscopy.All samples exhibited a sharp absorption edge around 630 -640 , indicating dominant band-toband electronic transitions and preservation of the intrinsic optical characteristics of the host lattice.The optical band gap values, determined from Tauc analysis assuming a direct allowed transition, showed a slight red shift with increasing boron content, decreasing from 1.963 1.949 .This minor band gap narrowing is attributed to subtle lattice strain and defect-related effects induced by boron incorporation, while the overall band structure remains largely unchanged.Extinction coefficient analysis revealed low optical attenuation in the near-infrared region, with only weak composition-dependent variations related to sub-bandgap absorption.These results demonstrate that low-level boron doping provides an effective approach for fine-tuning the optical properties of , highlighting the potential of 1- crystals for optoelectronic and photodetector applications. Doping ; Boron ; Visible spectrum ; Absorption (acoustics) ; Near-infrared spectroscopy Solid-state spectroscopy and crystallography ; Phase-change materials and chalcogenides ; 2D Materials and Applications