jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiuyi Zhang | Guangtao Yu | Wei Zhang | E Yang | Wei Chen
Source: Molecules (article, 2025-05-30)
Field: Materials Science — Materials Chemistry

Constructing Novel 2D Composite Nanomaterials by Coupling Graphene or Silicene with TM3N2 MXene (TM = Nb, Ta, Mo, and W) to Achieve Highly Efficient HER Catalysts MXenes have emerged as promising candidates for energy storage and catalyst design. Through detailed density functional theory (DFT) calculations, we designed a series of new 2D composite MXene-based nanomaterials by covering excellent TM<sub>3</sub>N<sub>2</sub> MXenes (TM = Nb, Ta, Mo, and W) with graphene or buckled silicene. Our findings demonstrate that this coating can lead to high catalytic activity for hydrogen evolution reactions (HER) in these composite MXene-based systems, with silicene exhibiting superior performance compared to graphene. The relevant carbon and silicon atoms in the coated materials serve as active sites for HER due to complex electron transfer processes. Additionally, doping N or P atoms into graphene/silicene, which have similar atomic radii, but larger electronegativity than C/Si atoms, can further enhance the HER activity of adjacent carbon or silicon atoms, thus endowing the composite systems with higher HER catalytic performance. Coupled with their high stability and metallic conductivity, all these composite systems show great potential as electrocatalysts for HER. These remarkable findings offer new strategies and valuable insights for designing non-precious and highly efficient MXene-based HER electrocatalysts. Silicene ; MXenes ; Materials science ; Graphene ; Electronegativity ; Density functional theory ; Catalysis ; Composite number ; Nanotechnology ; Nanomaterials ; Silicon ; Chemical engineering ; Computational chemistry ; Chemistry ; Optoelectronics ; Composite material ; Organic chemistry MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Jin‐Soo Kim | Min Kyung Kim | Taegyun Yu | Sungbin Jang | Ju-Ho Lee | Min Won Jang | Hyeseong Oh | Hyungyeon Cha | Huiyeol Lee | Joonhee Kang | Seung Min Lee | Hyeongseok Shim | Kwon‐Hyung Lee | Gyujin Song | Wooyoung Jin | Taehee Kim | Sinho Choi | Kyeong‐Min Jeong | Joong Tark Han | Jung‐Keun Yoo | Hun‐Gi Jung | Sanghyun Song | Myoungkeon Park | Jinwoo Seong | Dong-Oh Kim | Hyunwoo Choi | Minjong Seong | Min Jin Lim | Wook Ryol Hwang | Jieun Nam | Sanghoon Jo
Source: Research Square (preprint, 2025-02-16)
Field: Materials Science — Polymers and Plastics

Fluorine-free binder-based dry thick battery electrodes with Parafilm® M for sustainable and efficient battery manufacturing Battery (electricity) ; Electrode ; Materials science ; Automotive engineering ; Manufacturing engineering ; Engineering ; Chemistry ; Power (physics) ; Physics Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Gabriel Ribeiro da Silva | Gabriel da Silva | João Pedro Dias Querino | Luiz G. Possato
Source: European Journal of Inorganic Chemistry (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

Refinement of Crystal Structure and its Application for Catalytic Materials Rietveld refinement provides comprehensive insights into the atomic‐scale structure of catalytic materials, and thus, the methodology has emerged as a very important tool in catalytic materials studies. With an emphasis on the Rietveld approach and its crucial role in characterizing complex systems, this overview traces the development of crystallographic techniques. The ability of the technique to adjust atomic positions, lattice parameters, and occupancy factors allows for a more complete understanding of the structure–activity relationships of catalysts and a more rational design for improved performance. Key applications discussed include identifying active sites in metal catalysts, the analysis of phase transitions in metal oxides, and quantifying defects and oxygen vacancies in mixed metal oxides and metal‐organic frameworks. In addition, complementary techniques such as spectroscopy and computational modeling can be a very positive strategy for elucidating reaction mechanisms. Practical applications strengthen the research influence to improve the performance of catalysts applied for CO 2 reduction, hydrogen generation, and hydrocarbon conversion processes. Chemistry ; Crystal structure ; Catalysis ; Nanotechnology ; Crystallography ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Han‐xue Yang | Chao Rong | Shundong Ge | Tao Wang | Bowei Zhang | Fu‐Zhen Xuan
Source: Sensors (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Copper Nanoclusters Anchored on Crumpled N-Doped MXene for Ultra-Sensitive Electrochemical Sensing Simultaneous detection of dopamine (DA) and uric acid (UA) is essential for diagnosing neurological and metabolic diseases but hindered by overlapping electrochemical signals. We present an ultrasensitive electrochemical sensor using copper nanoclusters anchored on nitrogen-doped crumpled Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene (Cu-N/Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>). The engineered 3D crumpled architecture prevents MXene restacking, exposes active sites, and enhances ion transport, while Cu nanoclusters boost electrocatalytic activity via accelerated electron transfer. Structural analyses confirm uniform Cu dispersion (3.0 wt%), Ti-N bonding, and strain-induced wrinkles, synergistically improving conductivity. The sensor achieves exceptional sensitivity (1958.3 and 1152.7 μA·mM<sup>-1</sup>·cm<sup>-2</sup> for DA/UA), ultralow detection limits (0.058 and 0.099 μM for DA/UA), rapid response (<1.5 s), and interference resistance (e.g., ascorbic acid). Differential pulse voltammetry enables independent linear detection ranges (DA: 2-60 μM; UA: 5-100 μM) in biofluids, with 94.4% stability retention over 7 days. The designed sensor exhibits excellent capabilities for DA and UA detection. This work provides a novel design strategy for developing high-performance electrochemical sensors. Nanoclusters ; Ascorbic acid ; Materials science ; Electrochemistry ; Differential pulse voltammetry ; Detection limit ; Cyclic voltammetry ; Electron transfer ; Electrochemical gas sensor ; Nanotechnology ; Electrode ; Chemical engineering ; Chemistry ; Photochemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Memory and Neural Computing
Authors: Wei Yang | Yuanli Feng | Rumeng Dai | Chaofan Wu | Congwen Huang | Hai Wu | Wei Lu | Zheng Yang
Source: Reviews in Inorganic Chemistry (article, 2025-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Latest research progress on rechargeable energy storage devices and electrode materials Abstract As a core for large-scale use of green energy, electrochemical energy storage technology plays the key role in this field. Herein, various electrochemical energy storage devices which are applied in different fields, such as supercapacitors, lithium-ion batteries, zinc ion batteries, and zinc ion hybrid supercapacitors are summarized, and the mechanism by which the structural properties of electrode materials affect electrochemical performance are discussed. Meanwhile, important factors that constrain the application of electrochemical energy storage devices, including limited energy density, high cost, and short cycle life, have also been seriously discussed. In addition, in-depth analysis has been conducted on new electrode materials that provide important assistance to solve the above-mentioned challenges. Finally, by analyzing the challenges and prospects of improving the energy storage performance of electrode materials, reasonable technical references and guidance are provided for the next generation of rechargeable energy storage devices. Electrochemical energy storage ; Energy storage ; Supercapacitor ; Electrochemistry ; Electrochemical energy conversion ; Electrode ; Energy density Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Carbon and Quantum Dots Applications
Authors: Yu Dong | Li Sun | Jiemin Dong | Wenhao Zou | Wan Rong | Jianfei Liu | Hanqi Meng | Qigao Cao
Source: Materials (review, 2025-11-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

3D-Printed Carbon-Based Electrochemical Energy Storage Devices: Material Design, Structural Engineering, and Application Frontiers With the global energy structure transitioning towards clean and low-carbon alternatives, electrochemical energy storage technologies have emerged as pivotal enablers for achieving efficient renewable energy utilization and carbon neutrality objectives. However, conventional electrode materials remain constrained by inherent limitations, including low specific surface area, sluggish ion diffusion kinetics, and insufficient mechanical stability, which fundamentally hinder the synergistic fulfillment of high energy density, superior power density, and prolonged cycling durability. Three-dimensional printing technology offers a revolutionary paradigm for designing and fabricating carbon-based electrochemical energy storage devices. By enabling precise control over both the microstructural architecture and macro-scale morphology of electrode materials, this additive manufacturing approach significantly enhances energy/power densities, as well as cycling stability. Specifically, 3D printing facilitates biomimetic topological designs (e.g., hierarchical porous networks, vertically aligned ion channels) and functional hybridization strategies (e.g., carbon/metal oxide hybrids, carbon/biomass-derived composites), thereby achieving synergistic optimization of charge transfer kinetics and mechanical endurance. This review systematically summarizes recent advancements in 3D-printed carbon-based electrodes across major energy storage systems, including supercapacitors, lithium-ion batteries, and metal-air batteries. Particular emphasis is placed on the design principles of carbon-based inks, multiscale structural engineering strategies, and process optimization methodologies. Furthermore, we prospect future research directions focusing on smart 4D printing-enabled dynamic regulation, multi-material integrated systems, and artificial intelligence-guided design frameworks to bridge the gap between laboratory prototypes and industrial-scale applications. Through multidisciplinary convergence spanning materials science, advanced manufacturing, and device engineering, 3D-printed carbon electrodes are poised to catalyze the development of next-generation high-performance, customizable energy storage systems. Energy storage ; Electrochemical energy storage ; Material Design ; Battery (electricity) ; Renewable energy ; Electrode ; Carbon fibers ; Process (computing) Supercapacitor Materials and Fabrication ; Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion
Authors: Zhenjiang You | Dingze Lu | Kiran Kumar Kondamareddy | Wenju Gu | Pengfei Cheng | Jingxuan Yang | Rui Zheng | Hongmei Wang
Source: Dian hua xue/Dian huaxue (article, 2025-05-27)
Field: Materials Science — Materials Chemistry

Preparation and Modification of MXene Composites for Application in Electrochemical Energy Storage With the acceleration of advanced industrialization and urbanization, the environment is deteriorating rapidly, and non-renewable energy resources are depleted. The gradual advent of potential clean energy storage technologies is particularly urgent. Electrochemical energy storage technologies have been widely used in multiple fields, especially supercapacitors and rechargeable batteries, as vital elements of storing renewable energy. In recent years, two-dimensional material MXene has shown great potential in energy and multiple application fields thanks to its excellent electrical properties, large specific surface area, and tunability. Based on the layered materials of MXene, researchers have successfully achieved the dual functions of energy storage and conversion by adjusting the surface terminals at the Fermi level. It is worth noting that compared with other two-dimensional materials, MXene has more active sites on the basal plane, showing excellent catalytic performance. In contrast, other two-dimensional materials have catalytic activity only at the edge sites. This article comprehensively overviews the synthesis process, structural characteristics, modification methods for MXene-based polymer materials, and their applications in electrochemical energy storage. It also briefly discusses the potential of MXene-polymer materials in electromagnetic shielding technology and sensors and looks forward to future research directions. Electrochemical energy storage ; Materials science ; Electrochemistry ; Composite material ; Energy storage ; Surface modification ; Chemical engineering ; Supercapacitor ; Chemistry ; Electrode ; Engineering MXene and MAX Phase Materials ; Energy Harvesting in Wireless Networks ; Supercapacitor Materials and Fabrication
Authors: Marcela Martı́nez | Antonio Hernández-Monsalvo | Pablo Marín-Rosas | Ariel Guzmán‐Vargas | J.A. de los Reyes | Diego Solís-Ibarra | Enrique Lima | Ricardo A. Peralta | Ilich A. Ibarra
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Classic coordination compounds as the inspiration for MOFs: selected catalytic applications Coordination chemistry has garnered significant attention across various domains due to its versatility in both academic research and industrial applications, with catalysis being a particularly prominent area of distinction. The exceptional performance of coordination chemistry-based compounds and materials, such as metal-organic frameworks (MOFs), in catalytic processes is ascribed to their formidable physical and structural attributes. Primarily, possessing accessible vacant active metal sites is crucial for promoting the formation of intermediate or transition states involving the species of interest. This feature facilitates effective interactions between reactant molecules and the active sites of these compounds and supramolecular assembled materials. Professor Tilley's contributions have substantially advanced the field of coordination chemistry for catalysis, as he has consistently aimed to enhance the reactivity and selectivity of these compounds in reactions such as hydrosilylation and water oxidation/evolution. This review aims to summarize the catalytic properties of coordination compounds, in which his contributions have pioneered the incorporation of transition metals into catalysts, and compare them with MOFs applied with the same aim, as heterogeneous catalysts, for these reactions. Catalysis ; Coordination complex ; Hydrosilylation ; Supramolecular chemistry ; Reactivity (psychology) ; Transition metal ; Selectivity Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Haonan Pei | Xiaopeng Wu | Xin-Yi Wu | Jichen Dong | Leining Zhang
Source: Nano Research (article, 2025-09-23)
Field: Materials Science — Materials Chemistry

Challenges in the controllable synthesis of 2D materials The rapid advancement of two-dimensional (2D) materials has revolutionized materials science, offering transformative opportunities in nanoelectronics, optoelectronics, and quantum technologies. To realize the applications of 2D materials in these fields, the synthesis of high-quality, large-area, single-crystal 2D films is necessary. In the past decade, with a deep understanding of the nucleation and alignment mechanisms, the synthesis of wafer-scale single-crystal 2D materials has been realized consecutively. However, studies on wrinkle suppression, precise control of layer thickness, and stacking configurations are still at a primary stage. This perspective investigates these key factors influencing the structure and properties of 2D materials, highlighting the possible opportunities to improve their growth controllability. We believe that these insights will further enhance the controllable synthesis of 2D materials and facilitate their widespread applications. Stacking ; Transformative learning ; Key (lock) ; Perspective (graphical) ; Nucleation 2D Materials and Applications
Authors: Abdellah Bouzaid | Younes Ziat | Hamza Belkhanchi | Ayoub Koufi | Mohammed Miri | Hmad Fatihi | Charaf Laghlimi
Source: Solar Energy and Sustainable Development (article, 2025-10-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optoelectronic Properties of Doped CaTiO₃ (C, N, Si and P): This study uses density functional theory (DFT) with generalized gradient approximation (GGA) and modified Becke-Johnson potential (mBJ) to analyze the structural, electronic, and optical properties of perovskite materials, where indicates the number of dopant atoms at the oxygen (O) site. In this research, Y represents the elements C, N, Si, and P, which are substituted at oxygen sites with a doping concentration of x = 16%. Firstly, the structural optimization results reveal negative formation energies for both pure and doped CaTiO₃, confirming the stability. Moreover, doping with Y significantly reduces the bandgap energy compared to undoped CaTiO₃ (2.766 eV). Specifically, the band gaps for materials (Y = C, N, Si, and P) are reduced to 0.87, 1.63, 0, and 0.6 eV respectively. In addition, doping with C and N retains the nature of the indirect band gap, with electronic transitions between the Γ and L points of the Brillouin zone, whereas doping with P results in a direct band gap. Additionally, doping with Si reduces the band gap to zero, resulting in metallic behavior. Furthermore, the Fermi level (EF) shifts towards the valence band (VB), indicating p-type semiconductor behavior for the doped systems, except , which exhibits metallic behavior. Finally, analysis of the optical properties shows that doping increases the static dielectric constant, ε₁(0), with specific values for each dopant 7.1 for , 6.72 for , 36.63 for , and 23.69 for . Notably, doping CaTiO₃ with 16% of Y reduces the bandgap, improving optical absorption and conductivity in the visible range, making (Y= C, N, Si, and P) a promising material for photovoltaic cells and optoelectronic applications. Doping ; Dopant ; Band gap ; Fermi level ; Semiconductor ; Direct and indirect band gaps ; Electronic band structure ; Density functional theory ; Valence (chemistry) ; Dielectric Heusler alloys: electronic and magnetic properties ; Machine Learning in Materials Science ; Dielectric properties of ceramics
Authors: Y.M. Shin | Young Jin Jo | Yeong‐sinn Ye | Kyungmin Kim | Sangjoon Choi | Young Gil Kim | Tae‐il Kim
Source: npj Flexible Electronics (article, 2025-11-11)
Field: Materials Science — Polymers and Plastics

Fiber-based organic electrochemical transistors for re-shaping bioelectronics: integration on and in textiles Fiber-based Organic Electrochemical Transistors (F-OECTs) overcome limitations of planar OECTs by enabling mechanical flexibility and textile integration. Their fibrillary conductive structures support stable performance under strain, making them ideal for wearable and biomedical applications. This review highlights recent advancements in F-OECT fabrication, integration strategies, and sensing capabilities, aiming to address the current lack of comprehensive reviews in this emerging field. Flexibility (engineering) ; Wearable computer ; Transistor ; Wearable technology ; Textile ; Planar ; Electrical conductor Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Blaž Tomc | Miha Hotko | Aleš Marsel | Nik Maselj | Maja Svete | Luka Suhadolnik | Marjan Bele | Pedro Farinazzo Bergamo Dias Martins | Dušan Strmčnik | Miran Gaberšček | Nejc Hodnik
Source: ACS electrochemistry. (article, 2025-10-14)
Field: Chemistry — Electrochemistry

Operando Impedance Spectroscopy Informed Dynamic Internal Resistance Compensation Mitigates Bubble-Induced Distortions of the Applied Potential Bubble formation during gas-evolving electrochemical reactions disrupts potential control and obscures intrinsic catalyst-performance relationships. While conventional strategies to mitigate this issue have relied on surface engineering or cell design, here we introduce a dynamic internal resistance (IR) compensation approach that adapts to bubble-induced fluctuations in real time. This was achieved by employing (i) operando electrochemical impedance spectroscopy (EIS), which provided the electrolyte resistance (<i>R</i> <sub>Ohm</sub>) parameter continuously, and (ii) a Python control loop to extract EIS data and dynamically adjust the IR compensation. This self-correcting approach effectively suppressed bubble-induced artifacts during prolonged electrochemical CO<sub>2</sub> reduction (ECO<sub>2</sub>R) on copper, enabling accurate performance evaluation and reliable assessment of catalyst instability under realistic operating conditions. We argue that such control is essential in ECO<sub>2</sub>R stability studies, where even minor potential shifts can obscure intrinsic catalyst-performance relationships and hinder mechanistic insight into degradation. Dielectric spectroscopy ; Electrical impedance ; Compensation (psychology) ; Electrolyte ; Control theory (sociology) ; Instability ; Electrochemistry ; Spectroscopy Electrochemical Analysis and Applications ; Electronic and Structural Properties of Oxides
Authors: Shivendra Singh Chandel | Shweta Kaushal | Naveen Thakur | Sandeep Kumar | Kuldeep Kumar
Source: Nanofabrication (article, 2025-07-15)
Field: Materials Science — Materials Chemistry

Alkali (Na/K) Doped Cobalt Ferrite Nanoparticles: Photocatalytic and Antioxidant Activities Nanotechnology has been a constant subject of innovation in the past two decades. Novel innovations have been carried out to enhance the properties of nanoparticles, especially by doping. It is one of the main ways to augment the properties of a semiconductor. In the present paper, alkali (Na/K) doped cobalt ferrite nanoparticles (NPs) were successfully synthesized and investigated for their effectiveness for photocatalytic degradation of Methylene Blue (MB) and Methyl Orange (MO), as well as antioxidant properties. So obtained Na/K doped CoFe2O4 were characterised for the evaluation of their structural, elemental, morphological, and optical criteria via using standard characterisation methods like XRD, SEM, EDX, TEM, and UV-Visible spectroscopy. The XRD results showed the crystallite size of Na-doped CoFe2O4 to be between 25 to 26 nm, while that for K-doped it was between 15 to 16 nm. The smaller crystallite size of K-doped particles can be attributed to the fact that K has a larger ionic radius than Na and causes more lattice strain, disrupting the lattice growth. The morphological variations with the dopants and elemental composition have been confirmed by using SEM-EDS and TEM results. The UV-Visible results implied the absorption regions for Na/ CoFe2O4 with band gap energy between 1.65 to 1.5 eV, while for K/CoFe2O4 it is between 1 to 1.41 eV. Based on the results, it was established that K/CoFe2O4 exhibited greater photocatalytic and antioxidant properties. Photocatalysis ; Nanoparticle ; Cobalt ; Doping ; Materials science ; Alkali metal ; Antioxidant ; Chemical engineering ; Nuclear chemistry ; Inorganic chemistry ; Chemistry ; Metallurgy ; Nanotechnology ; Catalysis ; Optoelectronics ; Organic chemistry ; Engineering Magnetic Properties and Synthesis of Ferrites ; Pigment Synthesis and Properties ; Nanomaterials for catalytic reactions