jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenting Li | Wei Kang | Ting Zhou | Na Wu | Huan Pang
Source: Electron (article, 2025-05-01)
Field: Chemistry — Inorganic Chemistry

Synthesis and Structure–Activity Relationship of Porous Coordination Polymers and Their Composites as Photocatalysts: Environmental Remediation ABSTRACT Porous coordination polymers (PCPs) or metal–organic frameworks (MOFs) hold promise as photocatalyst candidates for the remediation of toxic metal ions and organic pollutants. However, they often exhibit inferior removal and catalytic efficiency due to the rapid recombination of photoexcited electrons and holes. This review presents synthetic strategies for MOFs and MOF‐based composites and elucidates the underlying mechanisms for the photocatalytic reduction of metal ions and degradation of organic pollutants. Furthermore, this review highlights the opportunities, challenges, and future perspectives of MOFs and MOF composite photocatalysts, aiming to design more innovative MOF‐based photocatalytic systems using green and sustainable strategies. It is anticipated that this review will serve as a guide for the systematic development and optimization of highly efficient MOF‐based photocatalysts. Environmental remediation ; Porosity ; Materials science ; Composite material ; Polymer ; Photocatalysis ; Chemical engineering ; Chemistry ; Contamination ; Ecology ; Organic chemistry ; Catalysis ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Matus Kalina | Babak Nouri | Kristoffer Almdal
Source: RSC Advances (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

The evolution of ABC star polymers: from trial-and-error to rational design ABC star polymers, consisting of three chemically distinct polymeric chains bound to a common point, have emerged over the last 35 years as versatile materials with tunable morphologies and potential applications in nanofabrication, drug delivery, or solid-state electrolytes. Despite decades of progress, well-defined synthesis and design remain a challenge due to their high synthetic complexity. This review surveys key developments in synthetic strategies, ranging from early anionic routes to modern reversible-deactivation radical polymerizations and click-driven methods, highlighting the trade-offs between architectural precision, functional compatibility, and scalability. Particular emphasis is placed on the resulting morphologies in bulk, thin-film, and solution states, where the star topology enables unique structural motifs not accessible to linear triblocks. These include complex tilings, hierarchical phases, and multicompartment micelles. Emerging computational and data-driven approaches are discussed in the context of inverse design, offering new directions for bridging idealized model systems with scalable, application-ready materials. Polymer ; Star (game theory) ; Star polymer ; Rational design ; Relevance (law) ; Polymer science ; Materials science ; Nanotechnology ; Physics ; Polymerization ; Composite material ; Political science ; Law ; Astrophysics Advanced Polymer Synthesis and Characterization ; Organic Electronics and Photovoltaics ; Fuel Cells and Related Materials
Authors: M. Arshad | Zia Ul Haq Khan | Maryam Zahid | Mahmood M. S. Abdullah
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synergistic design of an NiCo@BC–MOF derivative for enhanced energy storage and photocatalytic applications Next-generation energy storage systems demand the development of advanced functional materials. This study synthesizes an NiCo@BC-MOF derivative <i>via</i> a hydrothermal route using a 2,5-dihydroxyterephthalic acid ligand. This emerging approach reduces the MOF intrinsic conductivity and enhances structural stability due to synergistic MOF and biochar interactions. The prepared NiCo@BC-MOF exhibited a specific capacitance of 444.44 F g<sup>-1</sup> at 0.8 A g<sup>-1</sup>, which decreased to 322 F g<sup>-1</sup> at higher current density. Furthermore, energy and power densities of 31.96 Wh kg<sup>-1</sup> and 287.64 W kg<sup>-1</sup> were also recorded. In addition to electrochemical testing, the material was further identified as a photocatalyst. A pronounced degradation efficiency of 90.1% was achieved for the NiCo@BC-MOF derivative under optimal conditions (pH = 5, catalyst dose = 0.05 g L<sup>-1</sup>, temp. = 45 °C, and AMX conc. = 50 ppm). The reaction followed pseudo-second-order kinetics and the composite showed good cyclic stability over initial three cycles. Capacitance ; Degradation (telecommunications) ; Derivative (finance) ; Hydrothermal circulation ; Energy storage ; Electrochemistry ; Catalysis ; Photocatalysis Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; Electrocatalysts for Energy Conversion
Authors: Federico Ottomano | John Y. Goulermas | Vladimir V. Gusev | Rahul Savani | Michael W. Gaultois | Troy D. Manning | Hai Lin | Teresa Partida Manzanera | Emma Poole | Matthew S. Dyer | John B. Claridge | Jonathan Alaria | Luke M. Daniels | Su Varma | D E Rimmer | Kevin D. Sanderson | Matthew J. Rosseinsky
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials We curate experimental datasets and use them to train ML models for accelerating the identification of transparent conductors, demonstrating how ML can reveal candidates that may have been previously overlooked as viable transparent conductors. Electrical resistivity and conductivity ; Materials science ; Band gap ; Conductivity ; Engineering physics ; Condensed matter physics ; Optoelectronics ; Physics ; Electrical engineering ; Engineering Machine Learning in Materials Science ; Surface and Thin Film Phenomena ; Electron and X-Ray Spectroscopy Techniques
Authors: Malik Ahmed Mubeen | Fuyi Chen | Khalid Mehmood Ur Rehman
Source: Journal of Chemistry and Environment (article, 2025-01-11)
Field: Materials Science — Materials Chemistry

Optimization of Silver Nanocluster Geometries: A Deep Reinforcement Learning Approach to Identifying the Most Stable Configurations in Ag15 Cluster Silver nanoclusters (Ag15) are of huge interest due to their unique electronic, optical, and catalytic properties, which all strongly depend on their atomic geometries. Finding their most stable configurations is an important step toward understanding and exploiting such properties. Traditional optimization methods, including genetic algorithms and basin hopping, usually perform poorly for systems with complex potential energy surfaces. This paper reports on a Deep Reinforcement Learning based strategy to explore and optimize Ag15 clusters. We show that the navigation of the potential energy surface of such silver nanoclusters through deep reinforcement learning allows us to identify the most stable configurations more efficiently than through conventional methods. This method has been demonstrated to perform much better than previous approaches regarding computational efficiency and quality of the identified configurations, hence providing new insights into nanocluster stability. Reinforcement learning ; Cluster (spacecraft) ; Computer science ; Artificial intelligence ; Nanotechnology ; Materials science ; Computer network Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Nguyen Hoang | Tr. Q. Trieu
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

CO, H<sub>2</sub>S, and NH<sub>3</sub> gas sensing on Mn-doped WSe<sub>2</sub> monolayers: a DFT and machine learning study The structural, electronic, magnetic, optical, and thermo-mechanical properties of Mn-doped WSe<sub>2</sub> (WSe<sub>2</sub>Mn) monolayers and their CO-, H<sub>2</sub>S-, and NH<sub>3</sub>-adsorbed counterparts were systematically investigated using density functional theory and machine learning techniques. All systems exhibited spin-resolved semimetallic behavior, characterized by metallic spin-up and semiconducting spin-down channels. Magnetic ordering was maintained upon gas adsorption, with a slight enhancement in magnetic moment observed for the H<sub>2</sub>S-adsorbed configuration. Thermo-mechanical analysis revealed that gas adsorption increases the bulk modulus and heat capacities while preserving the shear modulus, suggesting enhanced compressive stiffness without compromising shear resistance. The thermal expansion coefficient and Debye temperature showed gas-dependent variations, particularly under NH<sub>3</sub> exposure, indicating strong vibrational coupling. Optical calculations demonstrated strong absorption in the ultraviolet and partial visible range. These findings underscore the potential of WSe<sub>2</sub>Mn monolayers for multifunctional applications in nanoelectronics, gas sensing, and thermally responsive devices. Monolayer ; Adsorption ; Doping ; Charge (physics) ; Analytical Chemistry (journal) ; Charge density ; Chemistry ; Materials science ; Crystallography ; Physical chemistry ; Nanotechnology ; Physics ; Organic chemistry ; Optoelectronics 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Gas Sensing Nanomaterials and Sensors
Authors: T. Kanno | T. Otsuki | Norio Takenaka | Atsushi Kitada
Source: ACS Omega (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

Computational Screening of Glyme-Based Room-Temperature Aluminum Plating Solutions A computational data-driven approach is applied to the design of liquid electrolyte materials for a complex phenomenon, viz. electrochemical deposition. A protocol for the liquid electrolyte material exploration consists of (i) structure optimization, (ii) reduction mechanism elucidation, and (iii) computational screening. A case study is conducted targeting glyme-based room-temperature aluminum (Al) electroplating solutions, where how to achieve a higher plating speed has been an open issue. The determination of stable Al-Cl-glyme complex structures by density functional theory calculations enables the modeling for molecular dynamics simulations of the bulk electrolytes, namely, aluminum chloride (AlCl<sub>3</sub>)-diglyme (G2)-cosolvent system. It is shown that a tridentate coordination of diglyme (G2) to [AlCl<sub>2</sub>]<sup>+</sup> is robust against desolvation and one-electron reduction, suggesting that the diffusion coefficients of the [AlCl<sub>2</sub>]<sup>+</sup> cationic complex are an indication of faster plating. Additionally, the calculated diffusion coefficients correlate weakly with the relative permittivity data of cosolvents in their pure state but strongly with viscosity data. This relationship can be used to design Al plating solutions. Diglyme ; Electrolyte ; Plating (geology) ; Density functional theory ; Chemistry ; Diffusion ; Electrochemistry ; Thermodynamics ; Materials science ; Physical chemistry ; Computational chemistry ; Solvent ; Organic chemistry Corrosion Behavior and Inhibition ; Molten salt chemistry and electrochemical processes ; Machine Learning in Materials Science
Authors: Kai Yang | Daniel Schwalbe‐Koda
Source: npj Computational Materials (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

A generative diffusion model for amorphous materials Abstract Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably generates amorphous structures up to 3 orders of magnitude times faster than conventional simulations across processing conditions, compositions, and data sources. Generated structures recovered the short- and medium-range order, sampling diversity, and macroscopic properties of silica glass, as validated by simulations and an information-theoretical strategy. Conditional generation allowed sampling large structures at low cooling rates of 10 −2 K/ps to uncover a ductile-to-brittle transition and mesoporous silica structures. Extension to metallic glassy systems accurately reproduced local structures and properties from both computational and experimental datasets, demonstrating how synthetic data can be generated from characterization results. Our methods provide a roadmap for the design and simulation of amorphous materials previously inaccessible to computational methods. Amorphous solid ; Sampling (signal processing) ; Characterization (materials science) ; Diffusion ; Inverse ; Percolation (cognitive psychology) ; Generative model ; Generative grammar Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Block Copolymer Self-Assembly
Authors: Matt Jellicoe | Lina Yang | Shan He | Benjamin T. Lobel | David James Young | Andrew J. Harvie | Richard A. Bourne | Aaron Elbourne | Thomas W. Chamberlain
Source: ChemRxiv (preprint, 2025-04-04)
Field: Chemistry — Organic Chemistry

WITHDRAWN Inorganic nanoparticles, such as metallic and metal oxide nanoparticles and quantum dots, have applications in a wide variety of areas including catalysis, energy harvesting, medical diagnostics, and cancer therapy. Continuous flow synthesis allows for the ability to selectively control shape, size, and surface chemistry of nanoparticles, leading to optimised properties for this plethora of applications. Moreover, continuous flow processes result in improved flexibility, safety, scale up, high throughput screening possibilities and less issues with batch failures. Synthesis of inorganic nanoparticles via continuous flow processing gives selective control over concentration, flow rate, temperature, residence time, and allows for a ‘plug and play’ system to achieve the desired nanomaterials. Herein we review the state-of-the art achievements of continuous flow production of inorganic nanoparticles and their applications and suggest future developments that could potentially overcome the limitations of current technologies. Nanotechnology ; Nanoparticle ; Materials science ; Process engineering ; Computer science ; Engineering Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science
Authors: Zhen Su | Hua Long | Ruirui Zhao | Ke Gao | Wen‐Jing Xiao
Source: Chemistry - An Asian Journal (review, 2025-07-21)
Field: Materials Science — Materials Chemistry

Heterogeneous Catalysts for Toluene Oxidation The selective activation of C(sp<sup>3</sup>)-H bonds in toluene to produce high value-added oxygenated chemicals represents a pivotal challenge and opportunity for both fundamental researches and industrial applications. Since the C(sp<sup>3</sup>)-H bonds are both thermodynamically robust and kinetically inert, conventional catalytic techniques for the activation process require the use of toxic, aggressive, and costly reagents under rather harsh conditions. By virtue of high stability and ease separation of catalysts, heterogeneous catalysis, especially heterogeneous photocatalysis, has emerged as promising candidates for the activation of C-H bonds under mild conditions. In the current review, we summarize the development of heterogeneous thermocatalysts, photocatalysts, and electrocatalysts, as well as their catalyst modification strategies and reaction mechanisms for toluene oxidation. We examine and analyze these catalytic systems based on conversion and selectivity, recyclability, reaction scale, substrate scope, reaction conditions (e.g., temperature, pressure, and oxidants), and so on. Finally, we provide our perspectives on challenges and opportunities toward the future research for the high-performance heterogeneous catalytic systems for toluene oxidation. Toluene ; Catalysis ; Chemistry ; Business ; Chemical engineering ; Environmental science ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Photocatalysis Techniques
Authors: Ranjeet Kumar Mishra | D. Jaya Prasanna Kumar | Sampath Chinnam | Ravi Sankannavar | Abhishek Sharma | Kaustubha Mohanty
Source: Materials for Renewable and Sustainable Energy (article, 2025-11-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent progress in post-modified biochar-based material for supercapacitor applications: a review Abstract The escalating demand for efficient and sustainable energy storage solutions has spotlighted post-modified biochar materials as promising candidates for supercapacitor electrodes due to their high power density, rapid charge/discharge rates, and long-term stability. This review provides a comprehensive analysis of recent advancements in the synthesis, activation, and functionalization of biochar for supercapacitor applications. Various biomass sources, including agricultural and industrial wastes, have been pyrolysed or hydrothermally carbonised and further activated using agents such as KOH, NaOH, ZnCl₂, and H₃PO₄, achieving specific surface areas (SSA) as high as 3577 m²/g and pore volumes up to 2.3 cm³/g. The electrochemical performance is significantly enhanced through heteroatom doping (N, O, S, P) and metal oxide composite formation, leading to specific capacitances ranging from 252 F/g to 550 F/g and energy densities up to 45.69 Wh/kg. Further, surface modification improves wettability and electron transport while mesopore/hierarchical structures facilitate ion diffusion. The nitrogen-doped biochar demonstrated a specific capacitance of 420 F g − 1 at 1 A g − 1 .m, whereas KOH-activated walnut shell-derived biochar exhibited 3577 m²/g SSA and 81% capacitance retention over 5000 cycles. Also, surface oxidation techniques have improved wettability and charge transfer, leading to excellent long-term cycling stability, with capacitance retention above 95% after 10,000 cycles. Owing to increased attention towards eco-friendly, viable, and scalable energy solutions, this article presents a thorough overview of the advanced techniques to treat biochar as supercapacitors. Challenges such as scalability, performance, and cost-effectiveness are presented, and a discussion of the future outlook for integrating biochar for sustainable energy storage is provided. Graphical abstract Biochar ; Supercapacitor ; Capacitance ; Surface modification ; Oxide ; Heteroatom ; Graphene Supercapacitor Materials and Fabrication ; Adsorption and biosorption for pollutant removal ; Aerogels and thermal insulation
Authors: Rita Anionye Daniel-Umeri | M. O. Osiele | Samuel Emuvokeraye Omoyibo | Sandra Onyeka Malumi | Sunday Chukwuyem Ikpeseni
Source: Clean Energy (article, 2025-05-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of doped ZIF-8@ZIF-67 hybrid nanocomposites: a strategy for enhancing supercapacitor performance for energy storage device Abstract Developing advanced materials are vital to maximizing supercapacitor performance potential. This study examined Co-, Zn-, and Pb-doped ZIF-8@ZIF-67 nanocomposites for enhanced supercapacitor performance. The structural, morphological, optical, and electrochemical properties were analyzed using X-ray diffraction, scanning electron microscopy (SEM), ultraviolet-visible spectroscopy, Fourier transform infrared (FTIR) spectroscopy, and cyclic voltammetry (CV), respectively. X-ray diffraction analysis shows that the hybridization and doping of the nanocomposites were successful. The SEM images revealed a distinct morphological difference with Pb-doped composites demonstrating a combination of two different kinds of nanoparticles, while the energy-dispersive spectroscopy (EDS) analysis shows the successful incorporation of the dopants in the hybridized framework. In addition, optical analysis revealed improved absorbance and reduced band gap values ranging from 2.35 eV, 1.95 eV, and 1.58 eV for Co-, Zn-, and Pb-doped composites, respectively. Electrochemical analyses showed a pseudocapacitive behavior as demonstrated by the redox peaks in the CV plots. As the scan rate increases, the specific capacitance decreases. At 5 mV/s, Co-, Zn-, and Pb-doped electrodes have estimated specific capacitances of 987.50 F/g, 962.50 F/g, and 969.32 F/g, respectively. The low charge transfer resistance observed in the Nyquist plot suggested excellent capacitive performance. Based on the galvanostatic charge- discharge testing, Pb-doped ZIF-8@ZIF-67 demonstrated the highest specific capacitance of 428.63 F/g and energy density of 2.366 Wh/kg at 2.0 A/g. The Co/ZIF-8@ZIF-67 electrode demonstrated the highest power density of 8969.98 W/kg, while Zn/ZIF-8@ZIF-67 gave the maximum capacitance retention of 85.2% after 4800 cycles. According to these results, hybrid ZIF-8@ZIF-67 nanocomposites, especially the Pb-doped varieties, show potential for energy storage devices. Supercapacitor ; Nanocomposite ; Energy storage ; Materials science ; Doping ; Nanotechnology ; Optoelectronics ; Chemistry ; Electrode ; Capacitance ; Power (physics) Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; Aerogels and thermal insulation
Authors: George E. P. O'Connell | Rose Amal | Jason Scott | Emma C. Lovell
Source: Photocatalysis: research and potential (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Recent Progress on Utilising Visible Light to Better Catalyst Stability for the Dry Reforming of Methane Dry reforming of methane (DRM) is a promising strategy to closing the carbon loop. DRM valorises CO2 and CH4 by producing synthesis gas (H2 and CO), the precursor to various synthetic fuels. Key limitations of the DRM are the high-temperature requirements (600–1000 °C) and competing side reactions, many of which produce carbon that can deactivate the catalyst. Designing a stable, low-cost and active catalyst remains one of the greatest DRM challenges. One potential strategy to curtail the limitations that hinder DRM is to utilise visible light to access the localised surface plasmon resonance (LSPR) of metal catalysts. The current review discusses the recent developments in designing catalysts for LSPR-assisted thermocatalytic DRM. The thermodynamic and kinetic principles that underpin DRM are first introduced, followed by an overview of thermocatalyst design strategies. The mechanism behind LSPR is discussed, with recent developments and strategies for introducing LSPR to the DRM examined. The review offers a thorough overview of catalyst design for light-assisted DRM and may be used as a guide to developing stable and light-receptive catalysts for the reaction. Carbon dioxide reforming ; Methane ; Catalysis ; Methane reformer ; Materials science ; Visible spectrum ; Chemical engineering ; Nanotechnology ; Chemistry ; Syngas ; Optoelectronics ; Steam reforming ; Hydrogen production ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions