jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ruiying Li | Jingyuan Shang | Fei Wang | Qing Lu | Hao Yan | Yongxiao Tuo | Yibin Liu | Xiang Feng | Xiaobo Chen | De Chen | Chaohe Yang
Source: Nature Communications (article, 2025-01-28)
Field: Materials Science — Materials Chemistry

Quantification and optimization of platinum–molybdenum carbide interfacial sites to enhance low-temperature water-gas shift reaction Pt/α-MoC<sub>1-x</sub> catalysts exhibit exceptional activity in low-temperature water-gas shift reactions. However, quantitatively identifying and fine-tuning the active sites has remained a significant challenge. In this study, we reveal that fully exposed monolayer Pt nanoclusters on molybdenum carbides demonstrate mass activity that exceeds that of bulk molybdenum carbide catalysts by one to two orders of magnitude at 100-200 °C for low-temperature water-gas shift reactions. This advancement is driven by the precise quantification and elucidation of active sites along the Pt-molybdenum carbide interfacial perimeter. By combining sacrificial CO adsorption per Pt atom, Density Functional Theory calculations, and CO chemisorption measurements, we establish a direct correlation between the monolayer Pt nanocluster size and the number of interfacial perimeters on Pt/α-MoC<sub>1-x</sub> catalysts. In this work, these findings provide key insights into the active site configuration of Pt/α-MoC<sub>1-x</sub> catalysts and open pathways for innovative catalyst design, with the interfacial perimeter identified as a crucial factor in enhancing catalytic performance. Monolayer ; Nanoclusters ; Catalysis ; Water-gas shift reaction ; Chemisorption ; Carbide ; Molybdenum ; Materials science ; Active site ; Platinum ; Dithiocarbamate ; Density functional theory ; Adsorption ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Physical chemistry ; Computational chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Electrocatalysts for Energy Conversion
Authors: Kelin Yan | Xiaohu Ge | Yueqiang Cao | Qiang Yuwen | Jing Zhang | Sheng Dai | Gang Qian | De Chen | Xinggui Zhou | Weikang Yuan | Xuezhi Duan
Source: Angewandte Chemie International Edition (article, 2025-03-11)
Field: Materials Science — Materials Chemistry

Pd Ensemble Sites Tuned Local Environment of Cu Catalysts for Matching Propyne Semi‐Hydrogenation Tailoring local environments of active sites to match targeted configuration of key species is significant for controlling reaction pathways in selective hydrogenations. Herein, differently typed Pd sites are introduced onto Cu catalysts to tune the local environment of Cu sites for controlling the configuration of semi-hydrogenation pathway of propyne hydrogenation used in production of polymer-grade propylene. Detailed structure characterizations demonstrate the controllable construction of Pd single-atom and Pd ensemble sites modified Cu surfaces and PdCu alloy via fine tuning the Pd/Cu ratios. Catalytic tests, kinetics analysis, and temperature-programmed experiments demonstrate that the presence of Pd ensemble sites on Cu surface directly catalyzes the hydrogenation of propyne that occurs on the Cu sites in other cases, and enables a facile activation for hydrogen and simultaneously promotes the desorption of propylene against its hydrogenation. Accordingly, the selectivity to target propylene is up to 95.3% at the full conversion of propyne on the corresponding Pd<sub>0.1</sub>Cu catalyst. In contrast, the C─C coupling pathway is quite facile on the Cu surface tuned by single-atom Pd sites, which is similar to that on the pristine Cu sites on the Cu catalyst, and the well-defined Pd─Cu coordination on PdCu alloy catalyst leads to facile over-hydrogenation process. Propyne ; Catalysis ; Matching (statistics) ; Chemistry ; Materials science ; Photochemistry ; Organic chemistry ; Mathematics ; Statistics Catalytic Processes in Materials Science ; Advanced Chemical Physics Studies ; Catalysts for Methane Reforming
Authors: T. Ramesh | V. Madhavi | P. Venkateswara Rao | K. Vagdevi | Nagaraj Basavegowda | Kwang-Hyun Baek
Source: Inorganic Chemistry Communications (article, 2025-02-02)
Field: Materials Science — Materials Chemistry

Impact of ultrasonic-assisted co-precipitation synthesis and ultrasonication duration on cobalt ferrite nanostructures: A comparative study of structural, morphological, optical and magnetic properties Sonication ; Cobalt ferrite ; Materials science ; Cobalt ; Ferrite (magnet) ; Nanostructure ; Ultrasonic sensor ; Chemical engineering ; Coprecipitation ; Precipitation ; Nanotechnology ; Metallurgy ; Composite material ; Acoustics Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Pigment Synthesis and Properties
Authors: Faxu Lin | Jinzheng Chen | Tian Qin | Lina Zhang | Yiling Miao | Qirui Zhang | Guodong Liang | Huahua Huang
Source: The Journal of Physical Chemistry Letters (article, 2025-02-17)
Field: Materials Science — Materials Chemistry

Fine Tuning of Hydrogen Bonding Interaction on Boosting the Room-Temperature Phosphorescence in Organic Host–Guest System Organic room-temperature phosphorescence (RTP) materials have demonstrated great potential applications in optoelectronics, anticounterfeiting, and biomedicine fields. Among them, the RTP properties of host-guest systems can be easily regulated by changing their component parameters, which has attracted widespread attention. However, the key factor of the hosts (crystalline or noncovalent interaction network) for boosting phosphorescence emission at room temperature was still unclear. Herein, a triphenyl phosphor in the estradiol system was heated to remove the crystal water and then cooled to turn it into a powder. This enabled the afterglow brightness to improve by more than 90-fold and the phosphorescent quantum yield by over 700-fold. Further studies have indicated that the hydrogen bonding interactions of estradiol's -OH group were tuned during these processes, from bonding with crystal water to bonding with guests and then constructing a strong network with the guests. The triplet excitons thus were effectively stabilized, which, coupled with the suitable T<sub>1</sub> energy level of the host, could significantly enhance the phosphorescence in the amorphous estradiol system. This work demonstrates fine-tuning of the hydrogen bonding interactions inside the doped estradiol RTP system to boost its phosphorescence. It also substantiates that a noncovalent interaction network is more important than crystalline for efficient phosphorescence in a host-guest RTP system. Phosphorescence ; Hydrogen bond ; Phosphor ; Materials science ; Photochemistry ; Nanotechnology ; Chemistry ; Molecule ; Optoelectronics ; Fluorescence ; Organic chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Perovskite Materials and Applications
Authors: Liuqi Cao | Tingting Sun | Huiru Zhao | MengHan Shang | Lianjun Wang | Wan Jiang
Source: Nature Communications (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

An actuatable ionogel thermoelectric fiber with aligned mesogens-induced thermopower for four-dimensional dynamically adaptive heat harvesting Thermoelectric (TE) ionogel have emerged as promising materials for harvesting low-grade heat owing to their flexibility and giant thermopower. However, current high-performance TE ionogel requires multi-component systems, resulting in trade-offs between TE performance, mechanics, and ion leakage risk. Moreover, the humidity-dependent thermopower and two-dimensional device architectures restrict their practical applications. Here, a thermally actuated TE ionogel fiber is designed by tailoring the interactions between liquid crystal elastomer (LCE) network and ionic liquid. Fine tuning the mesogen orientation of LCE network ensures ~3-fold thermopower boost (25.8 mV K<sup>-1</sup>) and ~30-fold electrical conductivity boom (21.5 mS m<sup>-1</sup>) at low humidity (<30% RH). Furthermore, an actuatable gripper-structured TE device can be successfully integrated, which could four-dimensional dynamically adapt to complex-geometry heat source and enable decoupled recognition of size/shapes and temperatures of the heat source. The design concepts of actuatable thermoelectrics pave ways for their commercial successes in smart wearables and soft robots. Thermoelectric effect ; Seebeck coefficient ; Materials science ; Fiber ; Engineering physics ; Condensed matter physics ; Nanotechnology ; Composite material ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Zhaohui Shi | Jianyun Li | Wen Li | Xin Liu | Yunling Liu
Source: Chemical Engineering Journal (article, 2025-05-19)
Field: Chemistry — Inorganic Chemistry

Microsize regulation and scalable synthesis of two isoreticular fluorinated MOFs for ethylene purification and MTO products separation Ethylene ; Separation (statistics) ; Chemistry ; Chemical engineering ; Scalability ; Materials science ; Chromatography ; Organic chemistry ; Catalysis ; Computer science ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors
Authors: Ya Liu | Yuxian Wang | Yupeng Wang | Jie Miao | Jiajia Yang | Kunsheng Hu | Hongqi Sun | Jiadong Xiao | Chunmao Chen | Xiaoguang Duan | Shaobin Wang
Source: Angewandte Chemie International Edition (article, 2025-04-24)
Field: Materials Science — Materials Chemistry

Nanochanneling and Local Crystallization Engineering Accelerate Multiphase Single‐Atom Catalysis for Rapid Water Decontamination Precise engineering of single-atom catalysts (SACs) with optimal hierarchical structures and favorable local chemical environments remains a significant challenge to cater for multiphase heterogeneous processes. Here, we develop a universal strategy for synthesizing channel-digging microspherical SACs that markedly enhance gas-liquid-solid mass transfer and fine-tune the thermodynamics of catalytic ozonation. By catalytically graphitizing carbon microspheres and selectively etching amorphous carbon domains via mild combustion, we fabricate cross-linked hierarchical graphitic nanochannels confining transition metal (e.g., Co, Cr, Mn, Fe, Ni) single atoms (TMCSs-Air). This nanoenvironment engineering increases interfacial ozone (O<sub>3</sub>) mass transfer by 3.2-fold and directs O<sub>3</sub> adsorption from a conventional "end-on" to a bidental "side-on" configuration. The enhanced inter-orbital electronic interactions lower the O<sub>3</sub> activation barrier and form highly oxidizing surface-confined O<sub>3</sub> (*O<sub>3</sub>). Consequently, the CoCSs-Air catalyst achieves a 3.6-fold higher ozone utilization efficiency and a 4.2-fold greater turnover frequency (TOF = 1580 min<sup>-1</sup>) compared with pristine Co-doped carbon microspheres (CoCSs). Technical and economic evaluations further confirm the feasibility of TMCSs-Air nanoreactors in treating real-world petrochemical wastewater, highlighting its broader potential in overcoming gas diffusion barriers and tuning reaction pathways for multiphase heterogeneous catalysis. Catalysis ; Nanoreactor ; Chemical engineering ; Oxidizing agent ; Mass transfer ; Materials science ; Nanotechnology ; Adsorption ; Dissolution ; Carbon fibers ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: Shuai Fu | Heng Zhang | Klaas‐Jan Tielrooij | Mischa Bonn | Hai I. Wang
Source: The Innovation (review, 2025-01-05)
Field: Materials Science — Materials Chemistry

Tracking and controlling ultrafast charge and energy flow in graphene-semiconductor heterostructures Low-dimensional materials have left a mark on modern materials science, creating new opportunities for next-generation optoelectronic applications. Integrating disparate nanoscale building blocks into heterostructures offers the possibility of combining the advantageous features of individual components and exploring the properties arising from their interactions and atomic-scale proximity. The sensitization of graphene using semiconductors provides a highly promising platform for advancing optoelectronic applications through various hybrid systems. A critical aspect of achieving superior performance lies in understanding and controlling the fate of photogenerated charge carriers, including generation, transfer, separation, and recombination. Here, we review recent advances in understanding charge carrier dynamics in graphene-semiconductor heterostructures by ultrafast laser spectroscopies. First, we present a comprehensive overview of graphene-based heterostructures and their state-of-the-art optoelectronic applications. This is succeeded by an introduction to the theoretical frameworks that elucidate the fundamental principles and determinants influencing charge transfer and energy transfer-two critical interfacial processes that are vital for both fundamental research and device performance. We then outline recent efforts aimed at investigating ultrafast charge/energy flow in graphene-semiconductor heterostructures, focusing on illustrating the trajectories, directions, and mechanisms of transfer and recombination processes. Subsequently, we discuss effective control knobs that allow fine-tuning of these processes. Finally, we address the challenges and prospects for further investigation in this field. Graphene ; Heterojunction ; Semiconductor ; Ultrashort pulse ; Optoelectronics ; Materials science ; Charge (physics) ; Tracking (education) ; Nanotechnology ; Physics ; Optics ; Psychology ; Quantum mechanics Graphene research and applications ; 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Jingzhe Li | Manchang Kou | Shengbin Zhou | Fan Dong | Xiaoyu Huang | Xiaoliang Tang | Yu Tang | Weisheng Liu
Source: Nature Communications (article, 2025-03-04)
Field: Chemistry — Organic Chemistry

Regulation of lanthanide supramolecular nanoreactors via a bimetallic cluster cutting strategy to boost aza-Darzens reactions Supramolecular nanoreactor as artificial mimetic enzyme is attracting a growing interest due to fine-tuned cavity and host-guest molecular recognition. Here, we design three 3d-4f metallo-supramolecular nanocages with different cavity sizes and active sites (Zn<sub>2</sub>Er<sub>4</sub>L<sup>1</sup><sub>4</sub>, Zn<sub>4</sub>Er<sub>6</sub>L<sup>2</sup><sub>6</sub>, and Zn<sub>2</sub>Er<sub>8</sub>L<sup>3</sup><sub>8</sub>) based on a "bimetallic cluster cutting" strategy. Three nanocages exhibit a differential catalysis for the three-component aza-Darzens reaction without another additive, and only Zn<sub>2</sub>Er<sub>8</sub>L<sup>3</sup><sub>8</sub> with the largest cavity and the most lanthanides centers has excellent catalytic conversion for monosubstituted and disubstituted N-aryl aziridine products. The host-guest relationship investigations confirm that Zn<sub>2</sub>Er<sub>8</sub>L<sup>3</sup><sub>8</sub> significantly outperforms Zn<sub>2</sub>Er<sub>4</sub>L<sup>1</sup><sub>4</sub> with the smaller cavity and Zn<sub>4</sub>Er<sub>6</sub>L<sup>2</sup><sub>6</sub> with the fewer Lewis acidic sites in multi-component reaction is mainly attributed to the synergy of inherent confinement effect and multiple Lewis acidic sites in nanocage. The "bimetallic cluster cutting" strategy for the construction of 3d-4f nanocages with large windows may represent a potential approach to develop supramolecular nanoreactor with high catalytic efficiency. Nanoreactor ; Bimetallic strip ; Supramolecular chemistry ; Lanthanide ; Cluster (spacecraft) ; Chemistry ; Combinatorial chemistry ; Materials science ; Catalysis ; Organic chemistry ; Molecule ; Computer science ; Ion Supramolecular Chemistry and Complexes ; Nanocluster Synthesis and Applications ; Chemical Synthesis and Analysis
Authors: Dharitri Sonowal | Khalid Mehmood Wani
Source: Bulletin of the National Research Centre/Bulletin of the National Research Center (article, 2025-08-25)
Field: Materials Science — Biomaterials

Comprehensive review of cellulose nanocrystals: preparation, properties, modifications and applications Abstract Cellulose nanocrystals (CNCs), a class of renewable nanomaterials, offer extraordinary mechanical properties, sustainability, and biocompatibility. This review explores their preparation methods, such as ionic liquids, enzymatic treatment, acid hydrolysis, and TEMPO-mediated oxidation. The unique properties of CNCs, including high crystallinity and surface chemistry, are highlighted. Surface modifications and composite formation extend their applications in industries like packaging, biomedicine, and environmental remediation. This review synthesises recent advancements and emerging trends to promote CNC innovation and sustainable material development. A novel class of nanomaterials, cellulose nanocrystals (CNCs) have captivated a lot of attention because of their extraordinary mechanical qualities, renewability, as well as biocompatibility. This review provides an extensive overview of CNCs, beginning with an investigation of their preparation methods, including the use of ionic liquids, enzymatic treatment, acid hydrolysis, and TEMPO-mediated oxidation. The intrinsic properties of CNCs, such as their high crystallinity, barrier properties, use as a rheology modifier, and surface chemistry, are covered in detail. Surface modifications and composite formation are highlighted as key chemical modifications to improve the functionality and variety of applications of CNCs. The article highlights the wide range of industries that use CNCs, including packaging, food applications, biomedicine, and environmental remediation. This review brings to light the wider implications of CNCs and stimulate further advancement in their implementation and advancement and by synthesising latest research and highlighting emerging trends. Cellulose ; Nanocrystal ; Nanotechnology ; Materials science ; Chemistry ; Organic chemistry Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; biodegradable polymer synthesis and properties
Authors: Ayesha Afrin | Chinna Ayya Swamy P
Source: Materials Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Two decades of carbazole–triarylborane hybrids in optoelectronics This review chronicles two decades of progress in carbazole–triarylborane hybrids, exploring their design, photophysical properties, and optoelectronic applications. Carbazole ; Materials science ; Hybrid ; Optoelectronics ; Nanotechnology ; Photochemistry ; Chemistry ; Botany ; Biology Organoboron and organosilicon chemistry ; Conducting polymers and applications ; Perovskite Materials and Applications
Authors: Lázaro Adrián González-Fernández | Boris Mizaikoff | Nahúm Andrés Medellín-Castillo | Javier E. Vilasó-Cadre | Iván A. Reyes | Lorena Díaz de León-Martínez | Amanda K. Huber | M. Sánchez‐Polo
Source: Processes (review, 2025-04-04)
Field: Chemistry — Analytical Chemistry

Molecularly Imprinted Polymers for Pollutant Capture and Degradation: A Snapshot Review Molecularly imprinted polymers (MIPs) are emerging as efficient materials for environmental remediation due to their dual functionality in selective pollutant adsorption and catalytic degradation. This review examines recent advances in MIP-based technologies, focusing on their role in photocatalysis and advanced oxidation processes. Experimental findings highlight impressive degradation efficiencies, such as 95.8% methylene blue degradation using ZnO/CuFe2O4 MIPs and a 60% improvement in refractory organic degradation with TiO2-MIPs. Adsorption studies show high uptake capacities, including 273.65 mg/g for ciprofloxacin with MOF-supported MIPs and 2350.52 µg/g for rhodamine B using magnetic MIPs. Despite these advancements, several challenges remain, including issues with long-term stability, scalability, and economic feasibility. Future research should prioritize optimizing polymer synthesis, integrating MIPs with high-surface-area matrices like MOFs and COFs and enhancing recyclability to ensure sustained performance. MIPs hold significant potential for large-scale water treatment and pollution control, provided their stability and efficiency are further improved. Snapshot (computer storage) ; Molecularly imprinted polymer ; Pollutant ; Degradation (telecommunications) ; Environmental science ; Computer science ; Chemistry ; Telecommunications ; Organic chemistry ; Operating system ; Catalysis Analytical chemistry methods development
Authors: Yujie Wen | Fang Wang | Jie Zhu | Qian Wen | Xiaoli Xia | Juan Wen | Changshun Deng | Jia‐Huan Du | Xiaokang Ke | Zhen Zhang | Hanxi Guan | Lei Nie | Meng Wang | Wenhua Hou | Wei Li | Weiping Tang | Weiping Ding | Junchao Chen | Luming Peng
Source: Nature Communications (article, 2025-04-14)
Field: Chemistry — Spectroscopy

Revealing the structure-activity relationship of Pt1/CeO2 with 17O solid-state NMR spectroscopy and DFT calculations Single-atom catalysts (SACs) have attracted significant interest due to their exceptional and tunable performance, enabled by diverse coordination environments achieved through innovative synthetic strategies. However, various local structures of active sites pose significant challenges for precise characterization, a prerequisite for developing structure-activity relationships. Here, we combine <sup>17</sup>O solid-state NMR spectroscopy and DFT calculations to elucidate the detailed structural information of Pt/CeO<sub>2</sub> SACs and their catalytic behaviors. The NMR data reveal that single Pt atoms, dispersed from clusters with water vapor, exhibit a square planar geometry embedded in CeO<sub>2</sub> (111) surface, distinct from the original clusters and other conventionally generated Pt single atoms. The square planar Pt/CeO<sub>2</sub> SAC demonstrates improved CO oxidation performance compared to Pt/CeO<sub>2</sub> SAC with octahedral coordination, due to moderately strong CO adsorption and low energy barriers. This approach can be extended to other oxide-supported SACs, enabling spatially resolved characterization and offering comprehensive insights into their structure-activity relationships. Spectroscopy ; Nuclear magnetic resonance spectroscopy ; Solid-state nuclear magnetic resonance ; Solid-state ; Materials science ; Chemical physics ; Physical chemistry ; Nuclear magnetic resonance ; Computational chemistry ; Chemistry ; Physics ; Quantum mechanics Advanced NMR Techniques and Applications ; Advanced Condensed Matter Physics ; Catalytic Processes in Materials Science