jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Milan Králik | Peter Koóš | Martin Markovič | Pavol Lopatka
Source: Preprints.org (preprint, 2025-07-18)
Field: Materials Science — Materials Chemistry

Research and Developments of Heterogeneous Catalytic Technologies This review outlines a comprehensive methodology for the research and development of heterogeneous catalytic technologies (R&amp;amp;amp;D_HeCaTe). Emphasis is placed on the fundamental interactions between reactants, solvents, and heterogeneous catalysts - specifically the roles of catalytic centers and support materials (e.g., functional groups) in modulating activation energies and stabilizing catalytic functionality. Particular attention is given to catalyst deactivation mechanisms and potential regeneration strategies. The application of molecular modeling and chemical engineering analyses, including reaction kinetics, thermal effects, and mass and heat transport phenomena, is identified as essential for R&amp;amp;amp;D_HeCaTe. Reactor configuration is discussed in relation to key physicochemical parameters such as molecular diffusivity, reaction exothermicity, operating temperature and pressure, and the phase and “aggressiveness” of the reaction system. Suitable reactor types—such as suspension reactors, fixed-bed reactors, and flow microreactors—are evaluated accordingly. Economic and environmental considerations are also addressed, with a focus on the complexity of reactions, selectivity versus conversion trade-offs, catalyst disposal, and separation challenges. To illustrate the breadth and applicability of the proposed framework, representative industrial processes are discussed, including ammonia synthesis, fluid catalytic cracking, methanol production, alkyl tert-butyl ethers and aniline. Business ; Computer science ; Political science Catalytic Processes in Materials Science
Authors: Thirukumaran Periyasamy | Shakila Parveen Asrafali | Jaewoong Lee
Source: Polymers (article, 2025-12-17)
Field: Materials Science — Polymers and Plastics

Next-Generation Electrically Conductive Polymers: Innovations in Solar and Electrochemical Energy Devices The emergence of electrically conductive polymeric materials has revolutionized the landscape of sustainable energy technologies, presenting unprecedented opportunities for advancing both photovoltaic conversion systems and electrochemical energy-storage platforms. These remarkable macromolecular materials exhibit distinctive characteristics including adjustable electronic band structures, exceptional mechanical adaptability, solution-phase processability, and cost-effective manufacturing potential. This extensive review provides an in-depth examination of the fundamental principles governing charge carrier mobility in conjugated polymer systems, explores diverse synthetic methodologies for tailoring molecular architectures, and analyzes their transformative applications across multiple energy technology domains. In photovoltaic technologies, electrically conductive polymers have driven major advancements in organic solar cells and photoelectrochemical systems, significantly improving energy conversion efficiency while reducing manufacturing costs. In electrochemical energy storage, their integration into supercapacitors and rechargeable lithium-based batteries has enhanced charge storage capability, accelerated charge-discharge processes, and extended operational lifespan compared with conventional electrode materials. This comprehensive analysis emphasizes emerging developments in hybrid composite architectures that combine conductive polymers with carbon-based nanomaterials, metal oxides, and other functional components to create next-generation flexible, lightweight, and wearable energy systems. By synthesizing fundamental materials chemistry with device engineering perspectives, this review illuminates the transformative potential of electrically conductive polymers in establishing sustainable, efficient, and resilient energy infrastructures for future technological landscapes. Supercapacitor ; Conductive polymer ; Photovoltaic system ; Electrical conductor ; Energy storage ; Energy transformation ; Organic solar cell ; Electrochemical energy conversion ; Electronics Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Organic Electronics and Photovoltaics
Authors: Manish Kothakonda | Sébastien Lacroix | Chengyu Zhou | Ji Yang | Ji Su | Qing Zhao
Source: ChemRxiv (preprint, 2025-01-10)
Field: Materials Science — Materials Chemistry

Discovering Ni/Cu Single Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study Direct methane conversion to liquid fuels or value-added chemicals is a promising technology to utilize natural resources without resorting to further petroleum extraction. However, discovering efficient catalysts for this reaction is challenging due to either coke formation or unfavorable C-H bond activation. Here, we design single atom alloy (SAA) catalysts to simultaneously eliminate the above two bottlenecks based on mechanism-guided strategies: (1) active single atom enables favorable C-H bond breaking, and (2) less reactive host metal facilitates C-C coupling and thus avoids strong binding of carbonaceous species. Employing electronic structure theory calculations, we screened stability of multiple SAAs with 3d-5d transition metals atomically dispersed on a copper surface in terms of avoiding dopant aggregation and segregation. We then evaluated reactivities of the stable SAAs as catalysts for direct methane conversion to C2 products, including methane dehydrogenation and C-C coupling mechanisms. Combining selectivity analysis with kinetic modeling, we predicted that nickel dispersed on copper, i.e., Ni/Cu SAA, is a highly active and selective catalyst that can efficiently transform methane to ethylene. This work designs efficient SAA catalysts for direct methane activation and provides chemical insights into engineering compositions of SAAs to tune their catalytic performances. Catalysis ; Methane ; Ethylene ; Kinetic energy ; Alloy ; Atom (system on chip) ; Chemistry ; Materials science ; Chemical engineering ; Metallurgy ; Organic chemistry ; Physics ; Computer science ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Zhenli Sun | Wentao Zhang | Suhua Wang | Xishi Tai | Xiangke Wang
Source: Global Environment Science (article, 2025-11-24)
Field: Chemistry — Inorganic Chemistry

Recent Advances in Material-Based Platforms for Rapid Uranyl Detection and Removal Nuclear energy is a key low-carbon source for global carbon neutrality, yet its rapid expansion has intensified uranium mining, fuel processing, and nuclear wastewater discharge, raising concerns about the environmental and health risks associated with uranyl (UO22+) contamination. Reliable monitoring and effective removal of uranium contamination are therefore essential for ensuring environmental safety and conducting accurate risk assessment. Advanced material-based sensors have emerged as promising solutions, owing to their high sensitivity, selectivity, portability, and rapid response. Recent advances feature platforms based on noble metals, quantum dots, metal–organic frameworks, covalent organic frameworks, and nanocomposites, which enable efficient uranyl removal and detection through optical, electrochemical, and multifunctional strategies. The integration of artificial intelligence for spectral interpretation and recognition is also discussed, highlighting its potential to overcome challenges in complex water matrices. This review further outlines perspectives on sustainable, field-deployable platforms for uranyl detection and removal, aiming to safeguard environmental health and support effective nuclear wastewater management. Uranyl ; Safeguard ; Uranium ; Wastewater ; Depleted uranium ; Human health ; Enriched uranium Radioactive element chemistry and processing ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Eric Sivonxay | Lucas Attia | Evan Walter Clark Spotte‐Smith | Benjamín Sánchez-Lengeling | Xiaojing Xia | Daniel Barter | Emory M. Chan | Samuel M. Blau
Source: ChemRxiv (preprint, 2025-06-18)
Field: Materials Science — Materials Chemistry

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. We report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical properties of core-shell upconverting nanoparticles (UCNPs). UCNPs, which have applications in e.g., biosensing, super-resolution microscopy, and 3D printing, can emit visible and ultraviolet light from near-infrared excitations. We report the first large-scale dataset of UCNP emission spectra based on accurate but expensive kinetic Monte Carlo simulations (N > 6,000) and use this data to train a heterogeneous graph neural network (GNN) using a novel representation of UCNP nanostructure. Applying gradient-based optimization on the trained GNN, we identify structures with 6.5x higher predicted emission under 800nm illumination than any UCNP in our training set. Our work reveals new design principles for UCNPs and presents a roadmap for DL-based inverse design of nanomaterials. Leverage (statistics) ; Computer science ; Nanomaterials ; Inverse ; Nanostructure ; Deep learning ; Nanotechnology ; Nanosensor ; Materials science ; Artificial intelligence ; Machine learning ; Mathematics Quantum Dots Synthesis And Properties ; Machine Learning in Materials Science ; Nonlinear Optical Materials Studies
Authors: A Narayana Perumal | Dinesh Balu | Mohit Saraf | Thangaraj Vijayakumar
Source: Advanced Materials Technologies (article, 2025-12-15)
Field: Materials Science — Materials Chemistry

From Materials to Devices: All‐MXene Platforms for Advanced Energy Storage ABSTRACT The advancement of next‐generation energy storage devices relies on the availability of multifunctional materials that can serve as both active and passive components and can be seamlessly integrated into flexible and wearable electronics. MXenes, a unique family of two dimensional (2D) transition‐metal carbides, nitrides and/or carbonitrides, feature a unique combination of metallic conductivity, tunable surface chemistry, redox activity, high mechanical strength and structural flexibility. This combination of properties enables MXenes to be used in both active and passive components of storage devices, including active electrode anode and cathode materials and electrolytes, as well as passive separators and current collectors. This perspective highlights the promising potential of all‐MXene architectures, where MXenes serve as all the essential functional components of storage devices. We briefly discuss their synthesis and highlight how structural, surface and interlayer modification can be performed to tailor the MXene performance for energy storage applications. Following an overview of their potential as anodes or cathodes, we discuss their use in solid‐state and gel‐state electrolytes, dendrite‐suppressing separators and lightweight, conductive current collectors and binders. We also highlight challenges such as oxidation stability, restacking and scalability of MXenes, and propose key future directions that need to be addressed to practically realize all‐MXenes devices. MXenes ; Energy storage ; Anode ; Scalability ; Cathode ; Battery (electricity) ; Electrical conductor ; Key (lock) MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Wencai Ren | Peter Bøggild | Joan M. Redwing | Kostya S. Novoselov | Luzhao Sun | Yue Qi | Kaicheng Jia | Zhongfan Liu | Oliver J. Burton | Jack Alexander-Webber | Stephan Hofmann | Yang Cao | Long Yu | Quan‐Hong Yang | Dan Li | S. Choi | Ki Kang Kim | Young Hee Lee | Mian Li | Qing Huang | Yury Gogotsi | Nicholas A. Clark | Amy Carl | Roman Gorbachev | Thomas Olsen | Johanna Rosén | Kristian S. Thygesen | Dmitri K. Efetov | Bjarke S. Jessen | Matthew Yankowitz | Julien Barrier | Roshan Krishna Kumar | Frank H. L. Koppens | Hui Deng | Xiaoqin Li | Siyuan Dai | D. N. Basov | Xinran Wang | Saptarshi Das | Xiangfeng Duan | Zhihao Yu | Markus Borsch | Andrea Ferrari | R. Huber | M. Kira | Fengnian Xia | Xiao Wang | Zhong‐Shuai Wu | Xinliang Feng | Patrice Simon | Hui–Ming Cheng | Bilu Liu | Yiyang Xie | Wanqin Jin | Radhika Nair | Yan Xu | Qing Zhang | Ajay Katiyar | Jong‐Hyun Ahn | Igor Aharonovich | Mark C. Hersam | Stephan Roche | Qilin Hua | G. Shen | Tian-Ling Ren | Haobin Zhang | Chong Min Koo | Nikhil Koratkar | Vittorio Pellegrini | Robert J. Young | Bill Qu | Max C. Lemme | Andrew J. Pollard
Source: Research Explorer (The University of Manchester) (preprint, 2025-03-28)
Field: Materials Science — Materials Chemistry

The 2D Materials Roadmap Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental research and technological applications across different fields. In this roadmap, we provide an overview of the key aspects of 2D material research and development, spanning synthesis, properties and commercial applications. We specifically present roadmaps for high impact 2D materials, including graphene and its derivatives, transition metal dichalcogenides, MXenes as well as their heterostructures and moiré systems. The discussions are organized into thematic sections covering emerging research areas (e.g., twisted electronics, moiré nano-optoelectronics, polaritronics, quantum photonics, and neuromorphic computing), breakthrough applications in key technologies (e.g., 2D transistors, energy storage, electrocatalysis, filtration and separation, thermal management, flexible electronics, sensing, electromagnetic interference shielding, and composites) and other important topics (computational discovery of novel materials, commercialization and standardization). This roadmap focuses on the current research landscape, future challenges and scientific and technological advances required to address, with the intent to provide useful references for promoting the development of 2D materials. Commercialization ; Emerging technologies ; Transformative learning ; Grand Challenges ; Technology roadmap ; Societal impact of nanotechnology ; Key (lock) ; Scope (computer science) 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Berta Pérez‐Román | M. Alejandra Mazo | L. Pascual | József S. Pap | Csaba Balázsi | Sara Ruiz‐Martínez‐Alcocer | Alejandra García‐Gómez | Jesús López‐Sánchez | Fernando Rubio‐Marcos
Source: Battery energy (article, 2025-11-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrochemical Performance of Nitrogen‐Doped Carbons: From Fundamental Studies to Practical Pouch Device ABSTRACT Nitrogen‐doped carbide‐derived carbons (N‐CDCs) are promising materials for energy storage due to their tunable structure and chemistry. Here, we design a molecular architecture strategy to promote nitrogen incorporation and microstructural control during the synthesis of N‐CDCs. By varying polymerization and pyrolysis conditions, we obtain materials with hierarchical porosity and high specific surface area ( S BET &gt; 2000 m 2 g −1 ) and nitrogen content between 1.8 and 6.4 wt.%. Electrochemical evaluation in aqueous 6 M KOH using both three‐ and two‐electrode configurations, identifies nitrogen doping, defect density, and hierarchical porosity as key contributors to performance. The optimized N‐CDC delivers a specific capacitance of 210 F g −1 at 1 A g −1 , with high retention at elevated current densities. A proof‐of‐concept pouch cell shows 100 F g −1 at 0.5 A g −1 and stable cycling over 5000 cycles, resulting in superior coulombic efficiency. The practical applicability is demonstrated with two pouch cells connected in series to power an electronic watch (1.5 V). These findings demonstrate the effectiveness of molecular‐level control in the design of high‐performance carbon‐based supercapacitor electrodes. Supercapacitor ; Capacitance ; Porosity ; Faraday efficiency ; Electrochemistry ; Nitrogen ; Electrode Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: Hanyin Zhang | Nan Lin | Austin M. Evans | Tonghui Wang | Saied Md Pratik | Jean‐Luc Brédas | Haoyuan Li
Source: Nature Communications (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Hierarchical incremental learning deciphers molecular arrangements in multi-component materials Identifying meaningful patterns of atomic and molecular arrangements from molecular simulations is crucial for revealing microscopic mechanisms in materials. Unraveling these patterns is challenging for the multi-component systems frequently encountered in advanced materials, energy and environmental applications. This limits the understanding of the microscopic mechanisms that ultimately govern the performance of devices based on these systems. Here, we propose a hierarchical incremental learning research protocol named HiDiscover to systematically expedite the mechanistic exploration in multi-component materials. As illustrations, we study Li-ion transport and gas adsorption in nanoporous framework materials, as well as molecular packing in organic active layers for photovoltaics. The HiDiscover protocol enables the detailed differentiation and facile extraction of ionic and molecular arrangements, and reveals quantitative microscopic features that are difficult to discern through conventional molecular simulations, thereby informing materials design. Our approach is seen to improve the reliability of mechanistic descriptions for three different processes in three different classes of materials. Nanoporous ; Reliability (semiconductor) ; Molecular dynamics ; Protocol (science) ; Hierarchical organization ; Ionic bonding Machine Learning in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Nanopore and Nanochannel Transport Studies
Authors: Minh Kim Nguyen | Ha Huu | Nguyen Tien Tran | Young‐Chul Lee
Source: RSC Advances (review, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent advances in porous graphitic frameworks: a critical mini-review Porous graphitic frameworks (PGFs) represent a rapidly maturing class of sp<sup>2</sup>-carbon architectures that reconcile the traditionally antagonistic requirements of very-high surface area, hierarchical mass-transport pathways, and metallic-level electronic conductivity. This mini-review critically surveys the latest advances in their bottom-up construction, from hard-templated and chemical-vapor-deposited networks to emerging inside-out activation-graphitization protocols. This review also correlates these synthetic routes with key structural attributes, surface area, pore-size distribution, and graphitic domain continuity, and elucidates their role in providing exceptional electrical, thermal, and mechanical performance metrics. Application case studies include high-rate supercapacitors, single-atom electrocatalysts, Ångström-precision gas-separation membranes, chemiresistive sensors, and high-capacity adsorbents. Data-driven process control, molten-salt-mediated doping, and additive manufacturing are expected to deliver application-specific PGFs at scale, while advanced functionalization strategies decouple active-site chemistry from bulk conductivity. Collectively, the combination of sustainable synthesis, tunable nanochemistry, and wide applications makes PGFs an effective material platform for next-generation energy, environmental, and electronic technologies. Surface modification ; Porosity ; Process (computing) ; Domain (mathematical analysis) ; Electronic materials Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Graphene research and applications
Authors: Varada Purohit | Avdhoot Datar
Source: Processes (article, 2025-08-21)
Field: Chemistry — Electrochemistry

Overview of Topics in Electrocatalysis for Sustainability: Reactions, Electrocatalysts, Degradation, and Mitigation Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions have been used for several decades, recently, there is a growing interest in electrocatalytic reactions that are useful from a sustainability perspective. The wide industrial applications of these sustainable electrocatalytic processes are largely limited by the degradation of the electrocatalysts. This review begins with an introduction to such reactions, followed by a detailed discussion of the electrocatalysts. Further, we describe the processes that are responsible for the degradation of electrocatalytic activity. Then, the strategies for reducing the degradation of electrocatalysts are discussed. This review also touches on the broader techno-economic and life-cycle considerations in catalyst development, linking fundamental research with practical sustainability. Electrocatalyst ; Degradation (telecommunications) ; Sustainability ; Environmental science ; Chemistry ; Computer science ; Telecommunications ; Electrochemistry ; Ecology ; Biology ; Electrode Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Oxana Andriuc | Martin Siron | Kristin A. Persson
Source: Surface Science (article, 2025-04-07)
Field: Materials Science — Materials Chemistry

Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors. • There is a weak scaling relation between CO adsorption energy and H adsorption energy • CHO adsorption energies correlate linearly with CO/H adsorption energies on TiO 2 • The strongest CO and H adsorption occurs near oxygen surface sites • Slab deformation is an important factor in CO adsorption • H adsorption is influenced by ionic contributions to bonding • The study of adsorption on oxide surfaces requires a systematic approach Photocatalysis ; Adsorption ; Reduction (mathematics) ; Oxide ; Materials science ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Physical chemistry ; Metallurgy ; Catalysis ; Mathematics ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Gas Sensing Nanomaterials and Sensors