jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yajun Gao | S. Gokul Eswaran | Aijian Wang
Source: Sustainable Engineering Novit (article, 2026-03-27)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks: Morphological Diversity and Applications of Rod, Sheet, Cubic and Octahedral Structures Metal–Organic Frameworks (MOFs) have emerged as versatile crystalline materials morphology significantly governs their physicochemical properties. The novelty of morphological diversity in MOFs is particularly evident in their 1D, 2D and 3D frameworks, each offering unique structural advantages and functional opportunities. Each morphology is explored in terms of its structural functionality, synthetic strategies and application potential. The rod like morphologies for directional transport and anisotropic growth. The sheet like forms for their ultrathin, high surface area characteristics. Cubic frameworks are highlighted for their uniform porosity and stability. Similarly, octahedral structures for their enhanced surface exposure and synthesis pathways are discussed, emphasizing morphology control through ligand design, solvent modulation and templating approaches. It reveals the shape dependent properties determine performance. In this study, introduces a comparative perspective on morphology driven advantages, bridging fundamental insights with practical device engineering. The MOFs based different morphology was used in several applications. The MOFs morphology as a primary parameter, it positions morphology as a central design principle for next generation MOF based devices. In future point of view, the MOFs synthesis and their properties were unique and applied in various applications. This comprehensive framework establishes morphology as a key axis for innovation in MOFs research. It paves the way for tailored applications in energy, environment and materials science. Morphology (biology) ; Bridging (networking) ; Octahedron ; Porosity ; Biomineralization ; Anisotropy Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis ; Copper-based nanomaterials and applications
Authors: Sakineh Rahimi | Alireza Najafi Chermahini | Abdol R. Hajipour | Antonio Pineda | Salvador Pérez-Huertas
Source: Scientific Reports (article, 2026-01-25)
Field: Chemistry — Organic Chemistry

Magnetically recoverable Fe3O4/CoPd/NC nanocatalyst for high-performance Suzuki-Miyaura cross-coupling reactions A magnetically recoverable Fe3O4/CoPd/NC nanocatalyst was synthesized via controlled pyrolysis of a Pd-loaded ZIF-67 precursor. Characterization confirmed the formation of bimetallic CoPd nanoparticles (~ 3.5 nm) embedded in a nitrogen-doped carbon matrix. The catalyst showed high efficiency in Suzuki–Miyaura coupling, yielding 78% under mild conditions (60 °C, EtOH/H2O). The superior activity stems from the electronic synergy between Co and Pd. This system offers rapid magnetic separation and excellent reusability, providing a sustainable solution for bimetallic heterogeneous catalysis. Bimetallic strip ; Pyrolysis ; Catalysis ; Nanoparticle ; Magnetic nanoparticles ; Characterization (materials science) Catalytic Cross-Coupling Reactions ; Catalysis for Biomass Conversion ; Nanomaterials for catalytic reactions
Authors: Hajar Mahmoudi | Asrar Alam | Patrick Théato | Maria F. Gaele | Pasquale Gargiulo | H. B. Li | Tonia Mariarosaria Di Palma
Source: Small (article, 2026-01-31)
Field: Materials Science — Materials Chemistry

Additives for Aluminum‐Air Batteries: A Review The growing demand for efficient energy storage systems directs substantial research attention toward aluminum-air batteries, primarily due to their low cost and the abundant availability of aluminum. Among the various strategies aimed at enhancing their performance, the incorporation of electrolyte additives emerges as one of the most cost-effective and efficient approaches. Electrolyte additives, usually constituting approximately 1% of the total electrolyte composition, actively influence the physicochemical characteristics of both the electrolyte and the electrode-electrolyte interface, thereby contributing to marked enhancements in the overall performance of aluminum-air batteries. Despite their low concentrations, additives play a fundamental role in enhancing the efficiency and extending the service life of aluminum-air batteries by stabilizing the electrode-electrolyte interface and promoting favorable electrochemical performance. This review investigates the primary factors propelling the advancement of aluminum-air batteries by considering the diverse functions of electrolyte additives. The additives are classified into three categories: organic, inorganic, and hybrid. This comprehensive analysis aims to serve as a key resource for the informed selection and development of electrolyte additives, thereby fostering continued innovation in aluminum-air battery technologies. Electrolyte ; Battery (electricity) ; Electrochemistry ; Resource (disambiguation) ; Energy storage ; Electrochemical energy storage ; Interface (matter) Anodic Oxide Films and Nanostructures ; Corrosion Behavior and Inhibition ; Bauxite Residue and Utilization
Authors: Kamal Singh Nayal | Ilkwon Cho | Olexandr Isayev
Source: ChemRxiv (article, 2026-02-18)
Field: Materials Science — Materials Chemistry

Benchmarking Universal Machine-learned Interatomic Potentials for Intermolecular and Noncovalent Interactions Accurate benchmarking of intermolecular interaction energies is central to evaluating quantum chemical methods and guiding the development of reliable machine-learned interatomic potentials (MLIPs) for chemical and biological applications. In this work, we benchmark five MLIPs, namely AIMNet2(2023), AIMNet2(2025), MACE-OFF23(M), MACE-OMol, and UMA-S-OMol, across twenty-one datasets spanning hydrogen-bonded, dispersion- and π-dominated, sigma-hole, ionic and charge transfer, and repulsive nonequilibrium interactions, with reference values at or near CCSD(T)/CBS accuracy. AIMNet2(2025) is a continually pretrained variant of AIMNet2(2023) that retains the original architecture but incorporates an additional 3.8 million structures specifically curated to improve the description of noncovalent interactions (NCIs). Across these chemically diverse test sets, AIMNet2(2025) delivers consistent and systematic improvements over its predecessor, with the most pronounced gains observed in the hydrogen-bonded, sigma-hole, and repulsive regimes, while remaining broadly competitive with the substantially larger MACE-OMol and UMA-S-OMol models. Nevertheless, the supramolecular S12L and L7 benchmarks show only marginal improvement, with all evaluated MLIPs exhibiting large errors driven by a small number of pathological complexes. Two factors beyond intrinsic model quality significantly influence the reported performance. First, partial overlap between training and benchmark data, quantified here through systematic overlap detection, inflates apparent accuracy for all models, most strongly for those trained on the OMol25 data. Second, differences in the DFT reference level used for MLIP training establish distinct and irreducible error floors relative to the CCSD(T)/CBS targets, meaning that superior benchmark performance may in part reflect closer proximity of the training functional to the reference method rather than stronger modeling capability. Sigma-hole interactions emerge as the interaction category with the lowest training-benchmark overlap across all models and therefore provide the most discriminating test of genuine generalization. Together, these findings demonstrate that meaningful MLIP evaluation must carefully account for data provenance, reference theory consistency, and the distinction between interpolation and true out-of-distribution generalization, particularly as standard NCI benchmark sets become increasingly absorbed into large-scale training datasets. Benchmarking ; Benchmark (surveying) ; Intermolecular force ; Non-covalent interactions ; Quantum chemical ; Ionic bonding ; Measure (data warehouse) ; Orientation (vector space) Machine Learning in Materials Science ; Crystallography and molecular interactions ; Computational Drug Discovery Methods
Authors: Minkyu Kim | Nayoung Kim | Honghui Kim | Sungsoo Ahn
Source: arXiv (Cornell University) (article, 2026-02-05)
Field: Materials Science — Materials Chemistry

CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle to capture the intrinsic coupling between surface geometry and adsorbate interactions. To address this limitation, we propose CatFlow, a flow matching-based framework for de novo design and structure prediction of heterogeneous catalysts. Our model operates on a primitive cell-based factorized representation of the slab-adsorbate complex, reducing the number of learnable variables by an average of 9.2x while explicitly encoding the surface orientation of the slab-adsorbate interface. Experiments on the Open Catalyst 2020 dataset demonstrate that CatFlow significantly improves the structural fidelity of generated catalysts compared to autoregressive and sequential baselines. Further experiments show that the generated structures accurately capture the adsorption energy distributions of physically plausible interfaces and lie closer to thermodynamic local minima. Representation (politics) ; Bottleneck ; Coupling (piping) ; Orientation (vector space) ; Surface (topology) ; Flow (mathematics) ; Encoding (memory) ; Autoregressive model ; Matching (statistics) Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Catalysis and Oxidation Reactions
Authors: Krunal D. Solanki | Ashish R. Tanna | Harshal B. Desai
Source: Springer Link (Chiba Institute of Technology) (article, 2026-01-21)
Field: Chemistry — Inorganic Chemistry

Photocatalytic Degradation of Various Dyes using Spinel Aluminates and Their Composites: A Review Toxic, cancer-causing and hazardous organic dyes are increasingly being released into the Earth's drinking water through large industries, humans, and various other sources. Removing these contaminants has become extremely essential. Although physical, chemical and biological methods are being used to eliminate such pollutants, they are often not completely effective. At present, Advanced Oxidation Processes (AOPs) are being widely adopted for better results. In our review paper, we discuss how spinel aluminate can be used as a catalyst for the degradation of such harmful organic dyes. Spinel aluminate oxides have garnered attention due to their multifunctional properties and broad applicability. These materials exhibit exceptional stability, tuneable band gaps, and strong surface activity, which make them suitable for catalysis, sensors, energy storage, and environmental remediation. Among these, photodegradation of organic pollutants from wastewater is one of the most promising applications. In comparison to conventional methods such as adsorption, filtration, and reverse osmosis, spinel aluminate oxide-based photocatalysis delivers notable advantages: low cost, reusability, and the ability to mineralize diverse hazardous contaminants into safe products. This review covers the types of spinel aluminates, their composites, synthesis methods, and photocatalytic performance against various dyes. Spinel ; Hazardous waste ; Photocatalysis ; Aluminate ; Degradation (telecommunications) ; Photodegradation Pigment Synthesis and Properties ; Advanced Photocatalysis Techniques ; Advanced oxidation water treatment
Authors: Karen Regules Medel | Finlay Nelson | William Hardiman | Rafael Fuentes Dominguez | Michael G. Somekh | Sidahmed Abayzeed
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Chemistry — Electrochemistry

Untangling cation and anion contributions to refractive index changes in electrical double-layer capacitors Label-free optical microscopy and sensing techniques are gaining attention for investigating electrochemical reactions -critical for batteries, fuel cells, corrosion, chemical sensing, and bioelectrochemistry. Several studies have examined how perturbations of... Refractive index ; Ion ; Electrochemistry ; Capacitor ; Analytical Chemistry (journal) ; Microscopy Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Force Microscopy Techniques and Applications
Authors: Shiyi Chen | Yujing Zhou | Yunlong Xie | Jialong Fu | Guoju Chang | Shiyou Hao
Source: Arabian Journal of Chemistry (article, 2026-02-21)
Field: Materials Science — Materials Chemistry

Effect of Cu <sub>2</sub> O on the photocatalytic efficiency of NiO/C/Cu <sub>x</sub> O This study aims to elucidate the regulatory role of cuprous oxide (Cu 2 O) in the photocatalytic degradation of Rhodamine B (RhB) by NiO/C/Cu x O composites, with a focus on innovative material design and mechanism clarification. Acid red 14 (AR14) was creatively employed as a carbon source to fabricate NiO/C/Cu x O composites via a co-deposition-adsorption method followed by N₂ calcination. The composites were characterized by x-ray diffraction (XRD), scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FT-IR), photoluminescence (PL), and X-ray photoelectron spectroscopy (XPS), and the effects of copper salt dosage and calcination temperature on Cu 2 O content and photocatalytic activity were investigated through RhB degradation assays. The results demonstrate that the NiO/0.5C/0.5Cu x O composite synthesized at 600°C with 0.5 g Ni(OH) 2 , 30 mL 0.5 mmol·L -1 AR14, and 0.5 g Cu(NO 3 ) 2 ·3H 2 O exhibits the highest Cu 2 O content, achieving 98% RhB degradation within 2 h. A key innovation lies in the clarification that Cu 2 O enhances the photocatalytic performance by reducing the composite’s band gap to 1.19 eV (boosting visible light absorption) and minimizing photogenerated electron-hole recombination (exhibiting the lowest PL intensity). Additionally, active species capture experiments confirm that superoxide radicals (•O 2 ) and hydroxyl radicals (•OH) are the dominant reactive species, and the catalyst maintains high degradation efficiency after four reuse cycles, demonstrating excellent stability. This work provides a novel strategy for using AR14 as a carbon source in fabricating metal oxide composites and deepens the understanding of Cu 2 O’s modulation mechanism in photocatalysis, offering valuable insights for the design of high-efficiency carbon-based metal oxide photocatalysts for organic pollutant degradation. Photocatalysis ; Rhodamine B ; X-ray photoelectron spectroscopy ; Fourier transform infrared spectroscopy ; Degradation (telecommunications) ; Calcination ; Radical ; Catalysis ; Photoluminescence Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Transition Metal Oxide Nanomaterials
Authors: Krunal D. Solanki | Ashish R. Tanna | Harshal B. Desai
Source: EPJ Web of Conferences (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Photocatalytic Degradation of Various Dyes using Spinel Aluminates and Their Composites: A Review Toxic, cancer-causing and hazardous organic dyes are increasingly being released into the Earth's drinking water through large industries, humans, and various other sources. Removing these contaminants has become extremely essential. Although physical, chemical and biological methods are being used to eliminate such pollutants, they are often not completely effective. At present, Advanced Oxidation Processes (AOPs) are being widely adopted for better results. In our review paper, we discuss how spinel aluminate can be used as a catalyst for the degradation of such harmful organic dyes. Spinel aluminate oxides have garnered attention due to their multifunctional properties and broad applicability. These materials exhibit exceptional stability, tuneable band gaps, and strong surface activity, which make them suitable for catalysis, sensors, energy storage, and environmental remediation. Among these, photodegradation of organic pollutants from wastewater is one of the most promising applications. In comparison to conventional methods such as adsorption, filtration, and reverse osmosis, spinel aluminate oxide-based photocatalysis delivers notable advantages: low cost, reusability, and the ability to mineralize diverse hazardous contaminants into safe products. This review covers the types of spinel aluminates, their composites, synthesis methods, and photocatalytic performance against various dyes. Spinel ; Hazardous waste ; Photocatalysis ; Aluminate ; Photodegradation ; Degradation (telecommunications) Pigment Synthesis and Properties ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Tianlai Xia | Yaoti Cheng | Xiaodong Geng | Nan Zhu | Fengwang Li | Mianqi Xue
Source: Science China Materials (article, 2026-04-03)
Field: Materials Science — Materials Chemistry

Electrokinetics of organic-inorganic composite materials for electrocatalysis and energy storage Abstract Electrokinetics, which explores charge transfer and mass transport under electric fields, has emerged as a vital domain in advancing energy storage and electrocatalysis. The integration of organic and inorganic components into composite materials offers unique opportunities to optimize electrokinetic properties, leveraging the structural stability and conductivity of inorganic phases alongside the functional diversity of organic elements. These synergies enhance charge transfer, ionic mobility, and catalytic activity, making these composites indispensable in applications such as batteries, fuel cells, and electrocatalytic systems. This review explores the intersection of electrokinetic phenomena and organic-inorganic composite materials, focusing on their fundamental principles, design strategies, and performance optimization. Emphasis is placed on advanced materials, including metal-organic frameworks, organic-carbon hybrids, and single-atom catalysts, and their applications such as energy storage, wearable devices and electrocatalysis. The review highlights advanced in situ and operando techniques for probing electrokinetic processes, shedding light on the interplay between structure, interface, and transport dynamics. By bridging the gap between electrokinetic theory and material design, this work aims to provide insights into the development of next-generation materials for sustainable energy technologies. Electrokinetic phenomena ; Energy storage ; Electrocatalyst ; Composite number ; Electrochemical energy storage ; Bridging (networking) ; Charge (physics) ; Supercapacitor Covalent Organic Framework Applications ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: He Hong | Zhikang Xu | Xiaojun Bao | Haibo Zhu
Source: Catal (article, 2026-04-01)
Field: Chemistry — Organic Chemistry

Self-regenerating catalysts for sustainable industrial applications Supported metal catalysts are indispensable in a broad range of industrial processes; however, their active metal structures often undergo deactivation under harsh operating conditions, primarily caused by sintering or irreversible structural transformations. The emergence of self-regenerating catalysts represents a pivotal breakthrough in addressing this challenge. These catalysts exhibit remarkable environmental adaptability, characterized by reversible structural transformations of metal species in response to dynamic reaction conditions. This adaptability enables them to self-repair, thereby significantly prolonging the catalytic lifespan and maintaining high catalytic performance over extended periods. In this review, we provide an overview of the latest research progress on the structure, driving force, characterization, rational design and applications of self-regenerating catalysts. Artificial intelligence integrated with operando characterization techniques will assist in accelerating the development of the next generation of self-regenerating catalysts. Finally, a brief introduction was provided to “smart” metal/polymer catalysts, as well as their similarities and differences with self-regenerating catalysts. We believe that the practical utilization of this type of advanced catalysts will revolutionize the field of heterogeneous catalysis, offering a pathway to achieve more efficient and sustainable industrial catalytic processes under harsh reaction conditions. Catalysis ; Adaptability ; Characterization (materials science) ; Sintering ; Rational design ; Field (mathematics) Nanomaterials for catalytic reactions ; Machine Learning in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: Deepanjali Bisht | Satya | Tahmeena Khan | Seema Joshi
Source:  (article, 2026-03-13)
Field: Chemistry — Inorganic Chemistry

Advances in MOF Fabrication Techniques: Tuning Material Properties for Specific Applications Metal–organic frameworks (MOFs), a class of porous crystalline materials, consists of metal ions or clusters coordinated to organic linkers. The unique features of MOFs such as exceptionally high surface area, chemical versatility, and tunable porosity make them highly suitable for several applications, including gas storage, drug delivery, catalysis, and sensing. Various synthesis techniques, including solvothermal, hydrothermal, microwave-assisted, mechanochemical, electrochemical, and sonochemical methods, have been used for the fabrication of MOFs. The selection and optimization of synthesis technique significantly influence the fundamental framework structure, the existence of defects, the available active sites, and the effectiveness of MOFs in special applications. This study focuses on advances in MOF fabrication techniques and examines their role in tuning the key properties of MOFs for targeted applications. The insights of this work may guide researchers in selecting or designing appropriate fabrication strategies for application-specific development of MOFs. Fabrication ; Metal-organic framework ; Porosity ; Work (physics) ; Rational design ; Characterization (materials science) Metal-Organic Frameworks: Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Mesoporous Materials and Catalysis
Authors: Shen‐wei Bai | Yong‐jie Hao | Yue‐kai Yan | L. B. Li | Peng‐fei Cheng | Zhe‐yan Tu | Hu Zhou | Lin Cheng | Hui Mei | Wei‐guo Ding
Source: Advanced Materials Technologies (article, 2026-02-03)
Field: Materials Science — Materials Chemistry

Triply Periodic Minimal Surface (TPMS) Structures in 3D‐Printed Catalyst Supports: Advanced Optimization of Heat Transfer, Mass Transport, and Mechanical Stability for Catalysis ABSTRACT Triply periodic minimal surface (TPMS) structures have emerged as a transformative platform for 3D‐printed catalyst supports, offering precise control over porous architectures to optimize heat transfer, mass transport, and mechanical stability in heterogeneous catalysis. This exhaustive review delves into the mathematical foundations of TPMS, advanced additive manufacturing (AM) techniques, multi‐physics modeling, and diverse catalytic applications. By integrating cutting‐edge research from 2018 to 2025, the review addresses critical challenges in conventional systems, such as thermal hotspots and inefficient reactant distribution, while highlighting TPMS‐driven innovations in energy conversion and environmental remediation. Special emphasis is placed on material science advancements and sustainable manufacturing strategies, providing a roadmap for next‐generation catalytic systems. Catalysis ; Thermal stability ; Stability (learning theory) ; Thermal ; Heat stability ; Porosity ; Transformative learning ; Heterogeneous catalysis Nanoporous metals and alloys ; Pickering emulsions and particle stabilization ; Nanomaterials for catalytic reactions