jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Joseph A. Gauthier | Karsten Bruening | Kabian Ritter | David Tuckerman | Michael Q. Hovish
Source: ChemRxiv (preprint, 2025-07-03)
Field: Materials Science — Materials Chemistry

Dynamic changes in hydrogen evolution catalysis impose an upper bound on electrochemical hydrogen storage in Pd Efficient storage of renewably produced hydrogen remains a serious bottleneck in the global transition to a hydrogen-based energy system. Production of metal “super- hydrides” with a greater than 1:1 metal to hydrogen stoichiometry, produced by an electrochemical driving force in aqueous electrolyte, is experiencing emerging interest as a possible solution to this critical challenge. In this work, using palladium and its hydride (PdHx) as a model system, we combine state-of-the-art grand canonical density functional theory (DFT) and operando X-ray diffraction to investigate the feasibility and limitations of electrochemical hydrogen storage via formation of metal hydrides. We develop a unique computational model of PdHx with high granularity, particularly in the high loading (0.6 < x ≤1.0) regime. After benchmarking calculated lattice strain to operando X-ray diffraction measurements, we reveal that there is a signifi- cant energetic penalty to filling all six octahedral sites surrounding Pd, and that the well-known α−/β−PdHx coexistence is a macroscopic phenomenon. Using our com- putational model of PdHx, we calculate the bias-, coverage-, and loading-dependent activation barriers and reaction energies for the Volmer and Tafel reactions. Our find- ings reveal that dynamic changes in the activation barriers and reaction energies of hydrogen evolution reaction (HER) sub-reactions impose an upper bound on electro- chemical hydrogen storage, well below theoretically predicted loadings via formation of superhydrides. This work establishes a formalism for theoretical investigations of the electrochemical formation of metal hydrides, and provides fundamental insights into the critical importance of the surface in electrochemical loading of metal hydrides. Hydrogen storage ; Hydrogen ; Catalysis ; Electrochemistry ; Chemistry ; Upper and lower bounds ; Materials science ; Mathematics ; Physical chemistry ; Organic chemistry ; Electrode Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Mona Elfiky | Aya E. Elleboudy | Nehal Salahuddin
Source: Scientific Reports (article, 2025-12-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural and electrochemical insights into bismuth-based metal organic framework for capacitive applications The growing need for efficient energy storage has revealed key limitations in conventional battery-type electrodes, particularly their low electrical conductivity and limited cycling stability. To address this issue, a Bi-1,4-benzenedicarboxylate (Bi-OF) metal organic framework was synthesized in the form of nanosheets using a simple solvothermal method. The structure of Bi-OF was examined using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The Bi-OF material was used to modify the glassy carbon electrode (GCE), and its electrochemical performance was systematically evaluated. Its electrochemical behavior was evaluated through cyclic voltammetry (CV), charge-discharge (CD) testing, and electrochemical impedance spectroscopy (EIS). The Bi-OF electrode achieved a high specific capacitance of 1797.88 C·g⁻¹ (1284.2 F·g⁻¹) at 2.0 A·g−1. It also showed low internal resistance (110 Ω) and maintained 84.7% of its initial capacitance after 3000 cycles. These results suggest that Bi-OF is a promising candidate for high-performance and environmentally friendly supercapacitor applications. Dielectric spectroscopy ; Cyclic voltammetry ; Supercapacitor ; Capacitance ; Electrode ; Fourier transform infrared spectroscopy ; Electrochemistry ; Metal-organic framework Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Habib Rostaghi Chalaki | Ebenezer Seesi | Gene Yang | Mohammad El Loubani | Dongkyu Lee
Source: Preprints.org (preprint, 2025-11-21)
Field: Materials Science — Materials Chemistry

Stoichiometry-Controlled Surface Reconstructions in Epitaxial ABO&lt;sub&gt;3&lt;/sub&gt; Perovskites for Sustainable Energy Applications ABO3 perovskite oxides are a versatile class of materials whose surfaces and interfaces play essential roles in sustainable energy technologies, including catalysis, solid oxide fuel and electrolysis cells, thermoelectrics, and energy-relevant oxide electronics. The interplay between point defects and surface reconstructions strongly affects interfacial stability, charge transport, and catalytic activity under operating conditions. This review summarizes recent progress in understanding how oxygen vacancies, cation nonstoichiometry, and electronic defects couple to atomic-scale surface rearrangements in representative perovskite systems. We first revisit Tasker’s classification of ionic surfaces and clarify how defect chemistry provides compensation mechanisms that stabilize otherwise polar or metastable terminations. We then discuss experimental and theoretical insights into defect-mediated reconstructions on perovskite surfaces and how they influence the performance of energy conversion devices. Finally, we conclude with a perspective on design strategies that leverage defect engineering and surface control to enhance functionality in energy applications, aiming to connect fundamental surface science with practical materials solutions for the transition to sustainable energy. Perovskite (structure) ; Oxide ; Metastability ; Surface energy ; Leverage (statistics) ; Energy transformation ; Ionic bonding ; Sustainable energy Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Chemical and Physical Properties of Materials
Authors: Youngwon Kong | Yuta Miyamori | Haruna Sasaki | Ryohei Kikuchi | Kan Hatakeyama‐Sato | Teruaki Hayakawa | Yuta Nabae
Source: Macromolecular Rapid Communications (article, 2025-10-08)
Field: Materials Science — Materials Chemistry

Fabrication of Nitrogen‐Doped Mesoporous Carbon With Tunable Pore Size via Self‐Assembly of Poly(4‐Vinylpyridine)‐ <i>Block</i> ‐Poly(2,2,2‐Trifluoroethyl Methacrylate) Precise control of pore structures of nitrogen-doped mesoporous carbon (NMC) is still challenging. In this study, we address this issue by developing a soft-template approach based on the molecular design of block copolymers, enabling systematic tuning of nanostructures. Specifically, we synthesized poly(4-vinylpyridine)-block-poly(2,2,2-trifluoroethyl methacrylate) (P4VP-b-PTFEMA) via reversible addition-fragmentation chain-transfer (RAFT) polymerization and employed it as a soft template for fabricating NMCs. The P4VP block selectively interacts with phenol-formaldehyde resol, enabling retention of microphase-separated morphology during carbonization, while the fluorine-containing PTFEMA block enhances phase separation through strong segmental repulsion. Ordered morphologies, including cylindrical structures, are formed upon blending with resol. These morphologies are preserved during thermal treatment at 900°C, leading to the formation of NMCs with well-defined porous structures. The resulting NMCs exhibit tunable pore diameters ranging from 5.5 to 21.3 nm, controlled by the degree of polymerization of the PTFEMA block. These results highlight the potential of block copolymer design for achieving predictable mesopore architectures, offering a scalable platform for the development of functional porous materials. Fabrication ; Copolymer ; Porosity ; Polymerization ; Mesoporous material ; Block (permutation group theory) ; Thermal stability ; Carbon fibers Block Copolymer Self-Assembly ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Penghui Ma | Dianyin Hu | Jinchao Pan | Xi Liu | Ying Wang | Haoran Li | Guican Wang | Jinquan Deng | Rongqiao Wang
Source: International Journal of Structural Integrity (article, 2025-12-16)
Field: Materials Science — Ceramics and Composites

High-temperature oxidation and its impact on SiCf/SiC composites: insights from <i>in situ</i> synchrotron X-ray imaging Purpose This study aims to investigate how high-temperature oxidation affects the microstructure and failure mechanisms of SiCf/SiC composites. Understanding the oxidation influences on the mechanical properties and failure modes is crucial for improving the performance and lifespan of SiCf/SiC composites in extreme environments. Design/methodology/approach In situ testing techniques were employed based on synchrotron radiation X-ray computed tomography. Combined with deep learning and the digital volume correlation method, the microstructural changes and crack propagation behavior of SiCf/SiC composites were characterized under different oxidation states. Additionally, scanning electron microscopy was used to analyze the interfacial evolution process, which was further correlated with the observed failure modes. The study focuses specifically on the transition from fiber pull-out damage to brittle fracture behavior as a result of oxidation. Findings The results demonstrate that oxidation significantly alters the microstructure and failure behavior of the SiCf/SiC composites. The formation of annular pores at the interface and the subsequent generation of SiO2 on the fiber and matrix surface degrade the material's mechanical properties. The study reveals that short-term oxidation promotes fiber pull-out damage, while prolonged oxidation induces the brittle fracture mode due to the formation of SiO2, which enhances the bond between the fiber and matrix but limits crack deflection. Originality/value This study provides novel insights into the relationship between oxidation-induced microstructural changes and the mechanical performance of SiCf/SiC composites. The findings contribute to a deeper understanding of the material's behavior under high-temperature oxidative environments and provide guidance knowledge for the design, optimization and application of SiCf/SiC composites in aerospace and other high-performance applications. Microstructure ; Brittleness ; Synchrotron radiation ; Fracture (geology) ; Synchrotron ; Fiber ; Scanning electron microscope Advanced ceramic materials synthesis ; Silicon Carbide Semiconductor Technologies ; Aluminum Alloys Composites Properties
Authors: Heonjae Jeong | Ian Ivar Suni | Raylin Chen | Marina Miletic | Xiao Su | Edmund G. Seebauer
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Reactions of fluid and lattice oxygen mediated by interstitial atoms at the TiO<sub>2</sub>(110)–water interface O<sub>2</sub> interacts with TiO<sub>2</sub> surfaces in numerous aqueous reactions for clean hydrogen production, wastewater cleanup, reduction of CO<sub>2</sub> and N<sub>2</sub>, and O<sub>2</sub> sensing. In many cases, these reactions involve reversible exchange of O with the solid, whose participation is usually thought to require oxygen vacancies (V<sub>O</sub>). Based on measurements of oxygen isotopic self-diffusion in rutile TiO<sub>2</sub> under water, this work proposes a different perspective centered on O interstitial atoms (O<sub>i</sub>). Experiments with varying concentrations of O<sub>2</sub> and mole fractions of <sup>18</sup>O show that the (110) surface facilitates O exchange with both the H<sub>2</sub>O liquid and its dissolved O<sub>2</sub>. First-principles calculations indicate that on-top and "surface O<sub>i</sub>" configurations of adsorbed O participate sequentially in the exchange process. Adsorbed OH appears to provide a single pathway for H<sub>2</sub>O and O<sub>2</sub> to contribute oxygen, although fitting the diffusion data to simple models indicates that H<sub>2</sub>O contributes more. Because rutile TiO<sub>2</sub> is a prototypical metal oxide, this picture based on O<sub>i</sub> probably generalizes in many cases to other oxides - explaining important aspects of their thermal, electrochemical, and photochemical reactions with dissolved O<sub>2</sub>. Oxygen atom ; Oxygen ; Lattice (music) ; Interface (matter) ; Materials science ; Chemical physics ; Chemical engineering ; Chemistry ; Molecule ; Physics ; Composite material ; Contact angle ; Engineering ; Organic chemistry Electrochemical Analysis and Applications ; Electronic and Structural Properties of Oxides ; Extraction and Separation Processes
Authors: Shifeng Lou | Zhenzhen Zhu | Jun‐Jie Zhu | Yanchao Xu | Peng‐an Zong
Source: Nano Research (article, 2025-10-11)
Field: Materials Science — Materials Chemistry

Terminal groups: The key to tunable and versatile MXenes materials Since their discovery in 2011, MXenes have been extensively applied across many fields due to their high specific surface area, high electrical conductivity, lightweight and adjustable bandgap. MXenes are distinct from other 2D layered materials because their unique synthesis inevitably introduces surface-terminated groups, which have a significant impact on their physical and chemical properties. Recently, by modifying the surface terminal groups, researchers have greatly expanded the applications of MXene materials. This paper introduces the various types of MXene materials and delves into the mechanisms for the generation of terminal groups during the preparation process. Then, it comprehensively analyzes how these functionalized terminal groups significantly affect the performance of MXene materials in different application scenarios and summarizes their potential and advantages in practical applications. This review provides valuable insights into the importance of surface terminal groups in unlocking the full potential of MXene materials for future technological innovations. MXenes ; Terminal (telecommunication) ; Key (lock) ; Surface modification ; Layer (electronics) MXene and MAX Phase Materials ; Inorganic Chemistry and Materials ; 2D Materials and Applications
Authors: Zilong Li
Source: Journal of Power and Energy Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Synthesis of High Entropy Carbon Nanofibers and Study of Their Bifunctional Oxygen Performance Rechargeable zinc-air batteries (ZABs) represent a viable energy solution; however, the slow kinetics of the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR) severely hinder their commercial application, leading to a surge in research focused on the preparation of related catalysts. High-entropy materials possess unique physicochemical properties, while carbon nanofiber materials are ideal catalyst carriers. In this study, high-entropy carbon nanofiber materials HCNF/HEA were successfully prepared through electrospinning technology and high-temperature heat treatment. Zinc was used to create defects, and Mn, Fe, Co, La, and Gd were employed as stable structural elements. The lattice distortion effect of high-entropy materials generates local strain fields, forming abundant active sites; the “cocktail effect” optimizes the electronic structure through the synergistic effect between elements. Carbon nanofiber materials, due to their high specific surface area, good conductivity, and tunable porous structure, are ideal catalyst carriers. Electrochemical performance evaluations indicate that HCNF/HEA exhibits excellent bifunctional oxygen catalysis activity (with an overpotential of 1.65 V and a positive half-wave potential of 0.795 V). Additionally, the assembled zinc-air battery demonstrates outstanding device performance, including a high power density of 120.01 mW∙cm−2, a specific capacity of 797.68 mAh∙g−1Zn, and excellent stability over 240 hours, surpassing the commercial benchmark Pt/C-based zinc-air batteries. Bifunctional ; Oxygen ; Materials science ; Nanofiber ; Entropy (arrow of time) ; Chemical engineering ; Nanotechnology ; Thermodynamics ; Chemistry ; Engineering ; Physics ; Catalysis ; Organic chemistry Carbon Nanotubes in Composites ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Naseem Abbas | Muhammad Madni | Muhammad Bilal | Umar Asim | Syed M. Husnain | Sajid Mahmood | Shahid Iqbal | Randa A. Althobiti | Meznah M. Alanazi | Shaimaa A. M. Abdelmohsen
Source: Luminescence (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Microwave‐Assisted Green Precipitation Synthesis of NiO‐ZnO‐MgO Nanocomposite for Removal of Methylene Blue From Wastewater A NiO-ZnO-MgO ternary heterojunction nanocomposite was synthesized in this work using a microwave-assisted green precipitation approach to improve the photocatalytic removal of methylene blue (MB) dye driven by visible light. Structural analysis via SEM explored round-shaped particles with an average dimension of 14 nm, whereas FTIR established the existence of Zn-O (512 cm<sup>-1</sup>), Ni-O (564 cm<sup>-1</sup>), and Mg-O (1399 cm<sup>-1</sup>) vibrational modes. BET surface analysis demonstrated a high specific surface area of 77.26 m<sup>2</sup>/g, a pore radius of 15.98 Å, and a pore volume of 0.037 cc/g. Under optimized conditions (pH 9.2, 40°C, visible light intensity of 100 W), the nanocomposite achieved a MB dye degradation efficiency of 90.9% within 120 min, which is superior to many conventional photocatalysts such as TiO<sub>2</sub> (15%-30%), ZnO (70%-85%), and binary ZnO-NiO composites (~80%-85%) under similar light exposure conditions. The quantum yield (QY) and space-time yield (STY) were estimated as 7.49 × 10<sup>-7</sup> molecules/photon and 6.57 × 10<sup>-8</sup> molecules/photon·mg, respectively. Degradation performance was further enhanced by the creation of defect states and reactive oxygen species (ROS), especially superoxide radicals (•O<sub>2</sub> <sup>-</sup>). The NiO-ZnO-MgO nanocomposite's promise as an economical and ecologically friendly photocatalyst for wastewater treatment is shown by these results. Nanocomposite ; Methylene blue ; Photocatalysis ; Wastewater ; Ternary operation ; BET theory ; Precipitation ; Fourier transform infrared spectroscopy Magnesium Oxide Properties and Applications ; Advanced Photocatalysis Techniques ; Pigment Synthesis and Properties
Authors: Kaustubh J. Sawant | Philippe Sautet
Source: ChemRxiv (preprint, 2025-06-05)
Field: Materials Science — Materials Chemistry

Modular Global Optimization using Molecular Graphs : A Case Study of ZnO/Cu Surface for Methanol Synthesis Reaction Heterogeneous and electrocatalysts play a crucial role in enabling various industrial chemical transformations, with quantum chemistry calculations serving as a fundamental tool for investigating their atomic-scale properties. Advances in computational power have facilitated the study of increasingly complex catalytic systems, particularly metal-metal oxide interfaces under realistic reaction conditions. However, these studies remain inherently constrained by approximations in computational models, which often fail to fully capture the intricacies of catalytic phenomena. Additionally, the configurational space associated with such systems is too large to be systematically explored using chemical intuition alone. To address these challenges, we introduce GG, a modular graph-based Python package. This approach enables the systematic exploration of configurational space on common catalytic surfaces using molecular graph representations, allowing for efficient scaling to larger systems. We demonstrate the capabilities of GG through a case study for the ZnOxHy/Cu system to gain insights into the active site for methanol synthesis under reaction conditions. The proposed strategy is broadly applicable and can be extended to a wide range of complex atomic systems. Modular design ; Methanol ; Surface (topology) ; Chemistry ; Computer science ; Nanotechnology ; Materials science ; Mathematics ; Organic chemistry ; Geometry ; Programming language Machine Learning in Materials Science
Authors: Dipanwita Basak | Hemaprobha Saikia
Source:  (preprint, 2025-06-17)
Field: Materials Science — Biomaterials

From Clay to Cutting-Edge: Halloysite Nanotubes in Next-Generation Nanotechnology In a world urgently seeking greener, smarter, and more efficient technologies, halloysite nanotubes (HNTs) have emerged as promising nanomaterials attracting intense scientific and industrial interest. These naturally occurring, eco-friendly clays fea Halloysite ; Enhanced Data Rates for GSM Evolution ; Nanotechnology ; Materials science ; Carbon nanotube ; Geology ; Engineering ; Composite material Clay minerals and soil interactions ; Therapeutic Uses of Natural Elements ; Iron oxide chemistry and applications
Authors: Feng Pan | Dong Chen | Bingxu Wang | Shunning Li | Wentao Zhang | Kai Yang | Yongli Song | Guo‐Wei Wei
Source: Research Square (preprint, 2025-01-29)
Field: Materials Science — Materials Chemistry

Superionic Ionic Conductor Discovery via Multiscale Topological Learning Computer science ; Multiscale modeling ; Topology (electrical circuits) ; Scalability ; Fast ion conductor ; Artificial intelligence ; Physics ; Chemistry ; Computational chemistry ; Engineering Machine Learning in Materials Science ; Surface Chemistry and Catalysis
Authors: Zahra Alishahi | Mohammad Ali Zolfigol | Saeid Azizian | Morteza Torabi | Yanlong Gu
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Ferrocene-based covalent organic framework-carbon nanotube hybrid modified with Cu(OAc)<sub>2</sub> as a robust catalyst for the preparation of tetrazoles The emergence of covalent organic framework-carbon nanotube hybrid composites (COF-CNT) has opened up a promising approach for the development of heterogeneous catalysis. In this research, a new ferrocene-based COF was wrapped onto the surface of a carbon nanotube and modified with Cu(OAc)<sub>2</sub> (denoted as FCOF-CNT-Cu(OAc)<sub>2</sub>) for boosting the catalytic performance for the preparation of tetrazoles. Ferrocene segments played a decisive role in assisting Cu(OAc)<sub>2</sub> as catalytically active sites for the preparation of 5-substituted 1<i>H</i>-tetrazoles and acrylonitrile-linked tetrazoles. FCOF-CNT-Cu(OAc)<sub>2</sub> had a high specific surface area of 117 m<sup>2</sup> g<sup>-1</sup>, which accelerated the catalytic process. Field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM) analyses revealed that the catalyst was ordered with a tubular morphology and spherical COF grown on the outer surface of the CNT. This work presents FCOF-CNT-Cu(OAc)<sub>2</sub> as a superior catalyst toward the preparation of 5-substituted 1<i>H</i>-tetrazoles and acrylonitrile-linked tetrazole derivatives. Consequently, tetrazole derivatives were synthesized in short reaction times under green and mild reaction conditions. Ferrocene ; Tetrazole ; Catalysis ; Covalent bond ; Carbon nanotube ; Materials science ; Carbon fibers ; Chemistry ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Combinatorial chemistry ; Physical chemistry ; Composite number ; Electrochemistry ; Composite material ; Electrode Covalent Organic Framework Applications ; Synthesis of Tetrazole Derivatives ; MXene and MAX Phase Materials
Authors: Amir Eskanlou | Zhen Yin | Jef Caers
Source: Minerals Engineering (article, 2025-12-09)
Field: Materials Science — Materials Chemistry

Gaussian process regression for modeling computational and experimental mineral processing data Kriging ; Gaussian process ; Ground-penetrating radar ; Covariance ; Polynomial ; Deconvolution ; Robustness (evolution) ; Polynomial regression ; Computation ; Python (programming language) Machine Learning in Materials Science ; Mineral Processing and Grinding ; Gaussian Processes and Bayesian Inference