jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Na Li | Kai Yan | Shuning Tan | Ruifang Wang | Zhiyu Zhang
Source: Asia-Pacific Journal of Chemical Engineering (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

Ultrasound–Calcination Synergistic Control of (Ce, La)PO <sub>4</sub> Catalyst Structure for Enhanced Low‐Temperature NH <sub>3</sub> ‐SCR Performance ABSTRACT In this study, (Ce, La)PO 4 catalysts were synthesized via an ultrasound‐assisted method. The effects of ultrasound duration and calcination temperature on the low‐temperature NH 3 ‐SCR performance were systematically investigated. The results indicated that the (Ce, La)PO 4 catalyst prepared with an ultrasound treatment time of 20 min and a calcination temperature of 400°C exhibited optimal denitrification efficiency, achieving a NO x conversion rate of 95.4% at 250°C. Characterization results revealed that under appropriate ultrasonic treatment and calcination conditions, the catalyst's pore structure and redox properties were significantly improved: The specific surface area reached 38.1105 m 2 /g, the total pore volume increased to 0.36616 cm 3 /g, and the average pore size expanded to 19.2 nm. Moreover, the catalyst surface exposed more Lewis and Brønsted acid sites, which enhanced the adsorption and desorption capacity of NH 3 . The presence of active intermediates such as –NH 2 , monodentate nitrite, and bidentate nitrite was identified, contributing to a notable improvement in the low‐temperature redox performance of the catalyst. Calcination ; Catalysis ; Redox ; Specific surface area ; Adsorption ; Desorption ; Nitrite Catalytic Processes in Materials Science ; Advanced oxidation water treatment ; Wastewater Treatment and Nitrogen Removal
Authors: Marcelo L. Pereira Junior | Raphael M. Tromer | Luiz A. Ribeiro Junior | Douglas S. Galvao
Source: ArXiv.org (article, 2026-03-10)
Field: Chemistry — Organic Chemistry

Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density functional theory (DFT) calculations to investigate the electronic and optical properties of its endohedral derivatives. The encapsulation of nitrogen, cerium, and strontium atoms inside fullerene cages was systematically analyzed at different concentrations. Our results show that encapsulation preserves the semiconducting backbone of pristine qHPC$_{60}$ while introducing localized electronic states that alter the bandgap and enable new transition channels. Nitrogen encapsulation produces intragap states with potential relevance for discrete optical emission, whereas cerium and strontium generate intraband states near the conduction edge. These modifications induce a red shift of the absorption onset into the visible spectrum, accompanied by enhanced refractive and absorptive responses. The robustness of the electronic structure under reduced concentrations indicates that the fully encapsulated limit adequately represents the system. Overall, the findings highlight impurity-endowed qHPC$_{60}$ as a promising platform for optoelectronic and light-harvesting applications. Cerium ; Fullerene ; Electronic structure ; Band gap ; Density functional theory ; Strontium ; Endohedral fullerene ; Visible spectrum Fullerene Chemistry and Applications ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Filipp Nikitin | Dylan M. Anstine | Olexandr Isayev
Source: ChemRxiv (article, 2026-04-06)
Field: Materials Science — Materials Chemistry

Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States Determination of transition state structures is fundamental to the mechanistic understanding of chemical reactivity and selectivity, yet conventional approaches require extensive expert intervention for geometry preparation and saddle-point optimization, severely limiting the throughput of computational reaction analysis.We present RitS, a generative model trained on a curated dataset of approximately 2 million transition states computed at the GFN2-xTB level of theory.RitS generates three-dimensional transition-state geometries directly from reactantproduct bond connectivity without requiring pre-optimized molecular structures as input.The model accommodates H, B, C, N, O, F, Si, P, S, Cl, Br, I elements, systems containing up to 51 total atoms, and both neutral and charged species, substantially extending the chemical scope of prior generative approaches.Benchmarking on the Transition1x dataset demonstrates that RitS achieves the lowest median root-mean-square deviation among current methods.Crossdataset evaluation yields intrinsic reaction coordinate validation rates exceeding 90% from a single generated structure, rising to approximately 99% with three independent samples.A key capability of RitS is stereochemistry-aware generation: encoding product chirality in the input graph enables selective generation of competing diastereomeric transition states, as demonstrated for endo versus exo Diels-Alder cycloadditions and E versus Z elimination pathways.The model further generalizes to the multistep Hajos-Parrish-Eder-Sauer-Wiechert organocatalytic cycle, capturing each elementary step including the enantiodetermining intramolecular aldol transition state.These results establish RitS as a tool for automated, high-throughput transition-state generation applicable to mechanistic studies, selectivity analysis, and large-scale reaction network exploration. Intramolecular force ; Transition state ; Diastereomer ; Reaction coordinate ; Limiting ; Generative grammar ; Chirality (physics) ; Graph ; Generative model Machine Learning in Materials Science ; Cyclization and Aryne Chemistry ; Advanced Chemical Physics Studies
Authors: Lei Zhang | Markus Stricker
Source: ArXiv.org (article, 2026-03-09)
Field: Materials Science — Materials Chemistry

From Word2Vec to Transformers: Text-Derived Composition Embeddings for Filtering Combinatorial Electrocatalysts Compositionally complex solid solution electrocatalysts span vast composition spaces, and even one materials system can contain more candidate compositions than can be measured exhaustively. Here we evaluate a label-free screening strategy that represents each composition using embeddings derived from scientific texts and prioritizes candidates based on similarity to two property concepts. We compare a corpus-trained Word2Vec baseline with transformer-based embeddings, where compositions are encoded either by linear element-wise mixing or by short composition prompts. Similarities to `concept directions', the terms conductivity and dielectric, define a 2-dimensional descriptor space, and a symmetric Pareto-front selection is used to filter candidate subsets without using electrochemical labels. Performance is assessed on 15 materials libraries including noble metal alloys and multicomponent oxides. In this setting, the lightweight Word2Vec baseline, which uses a simple linear combination of element embeddings, often achieves the highest number of reductions of possible candidate compositions while staying close to the best measured performance. Word2vec ; Composition (language) ; Mixing (physics) ; Similarity (geometry) ; Filter (signal processing) ; Electrochemistry ; Property (philosophy) Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Jaehyuk Go | Jaehyun Kim | Sanghyeok Ju | Daekyoung Yang | Seongchan Kang | Heekyeong Park
Source: Materials (article, 2026-02-04)
Field: Materials Science — Materials Chemistry

Hybrid Interfaces of 2D Materials with Polymers for Emerging Electronics and Energy Devices Two-dimensional (2D) materials offer exceptional electrical, optical, and mechanical properties but face challenges in terms of scalability, stability, and integration. Hybridizing 2D materials with polymers provides an effective route to overcome these limitations by enabling tunable interfaces, mechanical compliance, chemical functionality, and three-dimensional device processability. This review summarizes the fundamental structural configurations of 2D-polymer hybrids, including embedded composites, stacked heterostructures, covalently functionalized interfaces, polymer-encapsulated layers, and fiber-network architecture, and describes how their interfacial interactions dictate charge transport, environmental robustness, and mechanical behavior. We also highlight major fabrication strategies, such as solution dispersion, in situ polymerization, and vapor-phase deposition. Finally, we discuss emerging applications in sensors, optoelectronics, neuromorphic systems, and energy devices, demonstrating how synergistic coupling between 2D materials and functional polymers enables enhanced sensitivity, programmable electronic states, broadband photodetection, and improved electrochemical performance. These insights provide design guidelines for future multifunctional and scalable 2D-polymer hybrid platforms. Electronics ; Neuromorphic engineering ; Polymer ; Fabrication ; Flexible electronics ; Polymer nanocomposite ; Coupling (piping) ; Broadband ; Scalability 2D Materials and Applications ; Covalent Organic Framework Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Douw Gerbrand Faurie | J.H. Potgieter | Kasturie Premlall
Source: Journal of Materials Science (article, 2026-02-04)
Field: Materials Science — Materials Chemistry

Novel MXene-metal–organic framework composites as high-performance adsorbents Abstract Adsorption has been a useful technology in purification, energy and storage, to name just a few applications. Among adsorbents, two materials have been identified that appear to outperform the rest, namely MXenes and metal–organic frameworks (MOFs). However, both of these seem to have the same shortcoming, i.e. reduced efficiency arising from their tendency to agglomerate and coagulate. Luckily, this is addressed when both are combined into a composite, and the resulting composite can have comparable or superior adsorptive characteristics depending on how they have been tuned for application. They are produced similarly to their constituent parts, where the methodologies are just combined in numerous ways. These composites, as well as their constituent parts, have been used in impregnated 3D printing to create free-standing, self-supported adsorptive structures, which widens their possible applications significantly. Due to the numerous different combinations and configurations of both MXenes and MOFs, the composites have not been thoroughly investigated as adsorbents, especially with varying applications of adsorption currently in use. This mini-review initially focuses on MXenes and MOFs independently before considering possible composites of the two in finer detail. Thereafter, the mini-review concludes by considering the future applications of this technology and what further studies can be undertaken. This review serves as a justification for further investigation into these MXene-metal–organic framework (MXOF) composites as an adsorbent, especially as an adsorbent used for low-volume and low-weight storage of gases or purification of low-concentration, high-value substances. MXenes ; Adsorption ; Agglomerate ; Composite number ; Solid mechanics ; Polymer MXene and MAX Phase Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Energetic Materials and Combustion
Authors: Le Zhou | Yanru Yin Yanru Yin | Dilshod Nematov | Hailu Dai | Yuyuan Gu | Shoufu Yu | Lei Bi
Source: Sustainable materials and technologies (article, 2026-02-24)
Field: Materials Science — Materials Chemistry

A high-performance cobalt-free cathode for proton-conducting solid oxide fuel cells via multi-element doping in Sr2Fe2O6 Cathode ; Dielectric spectroscopy ; Oxide ; Polarization (electrochemistry) ; Electrochemistry ; Perovskite (structure) ; Doping ; Conductivity ; Microstructure Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Nuclear materials and radiation effects
Authors: Mengya Zhang | Tongcheng Yu | Hao Liu | Chao Lin | Yaping Yang | Bowen Lv | Qi Zhang | Ming Chen | Tianshuai Wang | weihong Hua | Kai Han
Source: Nature Communications (article, 2026-03-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heat-assisted hot-hole transfer increases the surface-enhanced Raman activity of Au-TiO2 nanoarrays Monitoring the evolution of molecules during photo and thermal synergistically induced physical and chemical processes is of paramount interest in fields including chemical, material, and energy research. Surface-enhanced Raman spectroscopy (SERS) is a highly promising technology in this regard, offering advantages of sensitivity, real-time, and label-free detection. However, the application of conventional SERS in high-temperature environments has faced challenges due to the inevitable loss of activity and decline in sensitivity. Herein, we synthesize Au-TiO<sub>2</sub> nanoarrays as SERS substrates, and an anomalous enhancement of Raman signal with increasing temperature is observed. The signal intensity increases by 11.41 times at 180 °C compared to that at 22 °C. This high-temperature enhancement in Raman activity is attributed to an underlying mechanism: heat-assisted hot-hole transfer, which enables 785 nm photon-induced hot-hole transfer from Au to TiO<sub>2</sub>. Our work expands the application of the SERS technique for high-temperature chemical analysis and molecular diagnostics. Raman spectroscopy ; Molecule ; SIGNAL (programming language) ; Chemical energy ; Thermal ; Raman scattering Gold and Silver Nanoparticles Synthesis and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Shuyi Pang | Yuanduo Li | Wenxia Xu | Hangkai Shi | Hui Li | Jingqi Chi | Jianping Lai | Lei Wang
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Microenvironment regulation in nanomaterial synthesis The controllable synthesis of nanomaterials serves as the core driving force for the development of energy, catalysis, biomedicine and other fields. Their performance depends on microstructures including size and morphology, whose formation is precisely regulated by the synthetic microenvironment. Traditional macroscale and extensive synthesis suffers from issues such as inhomogeneous mixing and uncontrollable mass and heat transfer, leading to non-uniform product structures that impede the precise construction of complex architectures. As an innovative preparation concept fundamentally distinct from traditional synthesis, synthetic microenvironment engineering features the core advantage of replacing macroscale rough operations with microscale precise regulation. <i>Via</i> three core dimensions-local physicochemical environment, spatial confinement effect, and external energy environment-it precisely manipulates the nucleation and growth processes, addressing the bottlenecks of conventional synthesis. Strategies across the three dimensions share the commonality of microscale regulation while possessing unique differentiated advantages; they can also be synergistically coupled to achieve controllable preparation of complex nanomaterials with uniform sizes and unique morphologies. This review focuses on microenvironment engineering strategies in nanomaterial synthesis, systematically summarizes the research progress of the three dimensions, compares the similarities and differences among various strategies, discusses their applications in hierarchical structure construction, crystal phase selection and surface modification, and analyzes the key challenges and future directions in fundamental research and industrial translation. It aims to provide a reference for the rational design, green synthesis and large-scale preparation of high-performance nanomaterials. Nanomaterials ; Mixing (physics) ; Field (mathematics) ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Pickering emulsions and particle stabilization ; Nanopore and Nanochannel Transport Studies
Authors: Hui-Jie Tu | Ghulam Hassan Abbasi | Jing Jin | Hong Chen | Lin-Dong Liu
Source: Environmental chemistry and safety (article, 2026-03-01)
Field: Chemistry — Organic Chemistry

Progress in oxidative polymerization: Advancing resource recovery through polymerization pathways When treating wastewater, traditional AOPs mainly break down pollutants into harmless substances completely with radical chain reactions. However, the long-term use of these methods brings problems in sustainable development. They use too much energy and produce large amounts of carbon emissions. Researchers have carried out recent studies on oxidation-polymerization ways. These studies show that polymerization reactions work better than mineralization processes. They can remove organic pollutants effectively. They also cut down energy use greatly and help realize the reuse of resources. This paper summarizes the working principles and newest progress of polymerization reactions. These reactions are started by different active substances. The content includes radical ways like organic and inorganic radicals. It also includes non-radical ways such as high-valent metal oxides, electron transfer processes, complexes and singlet oxygen. Additionally, this paper puts forward methods to improve polymerization reactions. These methods come from two aspects. One is radical ways including concentration synergistic regulation, redox potential and nanoconfinement. The other is non-radical ways including electron regulation, microstructure regulation and composite carrier design. Finally, this paper talks about the difficulties and limits of polymerization ways in removing organic pollutants and lists future research directions in this area. It aims to offer reference and theoretical help for the later use of oxidative polymerization ways in resource recovery. Oxidative phosphorylation ; Polymerization ; Resource (disambiguation) ; Resource recovery ; Component (thermodynamics) Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers ; Polymer composites and self-healing
Authors: Haitao Li | Hao Song | Siyuan Huang | Zizhuo Kang | Chengzhong Yu | Haijiao Zhang
Source: Nano Research (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Cascade assembly of carbon nanoflasks as a potential high-efficient nanoreactor Asymmetric carbon nanomaterials have shown unique performance merits over their symmetric counterparts, particularly in multifunctional tunability and active site availability. However, precisely manipulating the geometric structure of asymmetric carbon nanoparticles, while integrating functional components remains a major challenge. Herein, a facile and cost-effective cascade assembly strategy is proposed towards double-necked carbon nanoflasks (DCFs) at the emulsion interface formed by P123 (PEO<sub>20</sub>-PPO<sub>70</sub>-PEO<sub>20</sub>) and sodium oleate. Electron tomography and 3D reconstruction analysis reveal that the newly-designed DCFs contain larger initial flasks with smaller ones grown into their body. Importantly, precursor-guided reaction kinetics regulation drives the morphological evolution of primary products from hemispherical to single-necked flasks (SCFs). Furthermore, only those well-grown SCFs can enable the subsequent cascade assembly of DCFs via unique geometric constraint and hydrogen-bonding interactions. Remarkably, this newly developed cascade assembly route enables the functional modification of asymmetric carbon nanomaterials. As a proof of concept, the potential nanoreactors are further constructed by in-situ encapsulating ultra-small Ag nanoparticles (~5 nm) into the carbon nanoflasks. Benefiting from the stable immobilization of Ag nanoparticles, the resultant catalyst exhibits an outstanding catalytic activity for the reduction of 4-nitrophenol. This work offers a promising strategy for designing functionally integrated asymmetric nanoreactors. Nanoreactor ; Cascade ; Carbon fibers ; Carbon Nanoparticles ; Carbon nanotube Carbon Nanotubes in Composites ; Graphene research and applications ; Carbon and Quantum Dots Applications
Authors: Peilei He
Source: Polyoxometalates (article, 2026-01-19)
Field: Materials Science — Materials Chemistry

Cluster-nuclei coassembled ultrathin materials: Recent progress and applications The cluster-nuclei co-assembly strategy, first reported by Professor Xun Wang in 2019, refers to a universal synthesis method in which polyoxometalate (POM) clusters and inorganic nuclei are co-assembled into ultrathin, specifically subnanometer (sub-1 nm), materials. Employing this approach, a wide range of ultrathin POM-based structures, such as nanowires, nanobelts, nanosheets, and nanotubes, have been fabricated. These materials exhibit unique properties, demonstrating great promise for applications in catalysis, energy storage, photothermal conversion, and tumor treatment. This review covers the progress in research on cluster-nuclei co-assembled ultrathin materials, encompassing their synthesis methods, well-defined structures, and promising application prospects. It aims to provide a roadmap for the future design of sub-1 nm POM-nuclei coassembly systems and pave the way for their further development. Photothermal therapy ; Polyoxometalate ; Range (aeronautics) ; Field (mathematics) Polyoxometalates: Synthesis and Applications ; TiO2 Photocatalysis and Solar Cells ; Advanced Nanomaterials in Catalysis
Authors: Sanghyeon Park | Yoonsu Shim | Junpyo Hur | Sanghyeon Ji | D. Jeon | Jong Min Yuk | Chan-Woo Lee
Source: npj Computational Materials (article, 2026-02-13)
Field: Materials Science — Materials Chemistry

Element mapping-based Bayesian optimization framework enabling direct materials design: a case study on NASICON-type cathode materials Bayesian optimization (BO) helps in efficiently navigating complex and high-dimensional design spaces. Recently, it has been applied to materials science to discover novel materials with high performances. However, the application of BO to material design has been hindered by the challenges in handling discrete input variables, such as elements. This study introduces a novel element mapping strategy that encodes elemental identities into chemically meaningful continuous values, enabling the creation of easy-to-predict chemical spaces. This new framework is used to design high-capacity Na3V2(PO4)2F3 cathode materials for sodium-ion batteries, aiming to shift all working voltages into the desired operational voltage window (2.5–4.3 V). The proposed framework successfully suggested 16 optimal compositions within 50 iterations. The proposed approach can overcome the limitation of categorical input and broaden the applicability of BO to a wider range of material discoveries. Bayesian optimization ; Categorical variable ; Cathode ; Voltage ; Element (criminal law) ; Range (aeronautics) ; Design of experiments ; Material Design Machine Learning in Materials Science ; Advancements in Battery Materials ; X-ray Diffraction in Crystallography