jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mingcong Tang | Xiaohong Zou | Lizhen Wu | Gang Liu | Rong Chen | Liang An
Source: Materials Reports Energy (article, 2025-10-04)
Field: Materials Science — Materials Chemistry

High-entropy liquid electrolytes in rechargeable batteries: Merits and challenges The growing severity of environmental challenges has accelerated advancements in renewable energy technologies, highlighting the critical need for efficient energy storage solutions. Rechargeable batteries, as primary short-term energy storage devices, have seen significant progress. Among emerging optimization strategies, high-entropy electrolytes have garnered attention for their superior ionic conductivity and ability to broaden batteries’ operational temperature ranges. Rooted in the thermodynamic concept of entropy, high-entropy materials, originally exemplified by high-entropy alloys, have demonstrated enhanced structural stability and advanced electrochemical performance through the synergistic integration of multiple components. High-entropy liquid electrolytes, both aqueous and non-aqueous, offer unique opportunities for entropy manipulation due to their inherently disordered structures. However, their complex compositions present challenges, as minor changes in formulation can lead to significant performance variations. This review introduces the fundamentals of entropy tuning, surveys recent advances in high-entropy liquid electrolytes, and analyzes the interplay between entropy and electrochemical behavior. Finally, it discusses design strategies and future perspectives for the practical implementation of high-entropy liquid electrolytes in next-generation energy storage systems. Electrochemical energy storage ; Energy storage ; Ionic liquid ; Electrolyte ; Electrochemistry ; Entropy (arrow of time) ; Renewable energy Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity ; High Entropy Alloys Studies
Authors: Samriti Sharma | Sahil Thakur | Rupam Sharma | Jai Prakash
Source: Nanoscale Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The emerging role of semiconductor nano-photocatalysts in strengthening surface enhanced Raman scattering applicability for sustainable multifunctional applications Surface-enhanced Raman scattering (SERS) has emerged as a powerful analytical technique for the ultrasensitive detection of organic, inorganic, and biological molecules, with promising applications in environmental monitoring, biomedical diagnostics, and chemical analysis. Traditionally, noble metal nanostructures have served as key SERS substrates due to their localized surface plasmon resonance driven electromagnetic enhancement. However, evolving application requirements including operational durability, sustainability considerations, and economic factors have driven the exploration of complementary materials to expand and diversify SERS platform capabilities. In response, semiconductor-based nano-photocatalysts have attracted growing interest as complementary materials in SERS substrate design. These materials offer distinct advantages, including photocatalytic activity, efficient surface adsorption and self-cleaning as well as charge transfer capabilities-enhancing the SERS sensitivity, reproducibility, and structural robustness. Furthermore, they enable real-time monitoring of photocatalytic molecular transformations and reaction intermediates, contributing valuable insights into surface chemistry and charge-transfer mechanisms. Hybrid SERS substrates, combining semiconductor photocatalysts with noble metal nanostructures, provide synergistic SERS enhancement effects through the integration of electromagnetic and chemical (or charge transfer) mechanisms while also improving the optoelectronic properties and expanding the functionality in other directions. The incorporation of emerging photocatalytic materials such as UV- and visible-light-active semiconducting materials, semiconducting polymeric and two-dimensional semiconducting materials with special features/characteristics like thermoelectric, magnetic and self-cleaning properties further strengthens SERS applicability by offering greater flexibility, multifunctionality, and sustainability. This minireview highlights the emerging role of such semiconductor nano-photocatalysts in advancing SERS technology toward sustainable multifunctional applications. It discusses recent advances, current challenges, and future strategies aimed at enhancing SERS efficiency and broadening its utility in environmental, biomedical, and catalytic domains. Materials science ; Raman scattering ; Semiconductor ; Nano- ; Nanotechnology ; Raman spectroscopy ; Photocatalysis ; Engineering physics ; Optoelectronics ; Chemistry ; Engineering ; Optics ; Composite material ; Physics ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Farhad Keivanimehr | Maryam Mokhtarian | Sajjad Habibzadeh
Source: Scientific Reports (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Synergistic effect of Ag(111) and transition metal promoters toward optimization of catalytic ethylene epoxidation selectivity The ethylene epoxidation process is crucial for selective chemical oxidation in various industrial applications. However, adding suitable promoters improves the selectivity of the commercially available Ag-catalyzed ethylene epoxidation toward ethylene oxide (EO). Empirical evidence suggests that cesium can significantly enhance the modest selectivity of silver; however, there is a need for more effective dual or multi-promoter combinations to achieve better selectivity for EO. In the present study, we employ a density functional theory (DFT) approach to investigate the impacts of Cs and various transition metal (TM) promoters-Re, Rh, Au, Cu, W, Zn, and Mo-on the ethylene epoxidation. We analyze the electronic properties of the catalysts, the adsorption energies of the reactants, and the activation barrier energies associated with the intermediates, utilizing fundamental principles and transition state theory. The results indicate that an optimal charge balance on the catalyst can be attained by combining electron-accepting TMs with electron-donating Cs. This balance effectively suppresses the formation of nucleophilic oxygen species that would otherwise improve ethylene combustion. It also mitigates the excessive electrophilicy of Ag centers, which facilitates EO isomerization. Therefore, the overall selectivity toward EO is enhanced. Indeed, the findings and methodologies presented in this work illustrate that the multi-promoted catalyst (Ag/Cs<sub>22</sub>Cu<sub>24</sub>Re<sub>24</sub>Au<sub>30</sub>) can substantially improve the selectivity of the EO reaction, with a shift in selectivity from 1.29 to 2.71 eV when compared to the pristine Ag (111) catalyst. Ethylene ; Selectivity ; Catalysis ; Transition metal ; Chemistry ; Promoter ; Metal ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Gene ; Gene expression Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Polyoxometalates: Synthesis and Applications
Authors: Xiaoxuan Zhang | Thomas C. Chasapis | Kaiqing Lu | Maxwell Dylla | Meizhu Huang | G. Jeffrey Snyder | Yue Lin
Source: Nature Communications (article, 2025-12-11)
Field: Materials Science — Materials Chemistry

Dimensional transport crossovers in thermoelectrics revealed by a simple transport model Quantum confinement gives low-dimensional materials distinctive electronic behaviour, but assessing their effective band structure dimensionality (D) is difficult. Conventional probes such as angle-resolved photoemission spectroscopy (ARPES) or scanning tunneling microscopy (STM) demand ultra clean surfaces and expensive facilities. We introduce a generalized transport model that functions as an internal dimensionality meter: by tracking how the Seebeck coefficient varies with carrier concentration or temperature, we deduce D from two scaling laws, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>S</mml:mi> <mml:mo>∝</mml:mo> <mml:mfenced> <mml:mrow> <mml:mfrac><mml:mrow><mml:mi>D</mml:mi></mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> </mml:mfrac> </mml:mrow> </mml:mfenced> <mml:mi>ln</mml:mi> <mml:mi>T</mml:mi></mml:math> in non-degenerate regimes (e.g. <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mfenced><mml:mrow><mml:mi>S</mml:mi></mml:mrow> </mml:mfenced> <mml:mo>≥</mml:mo> <mml:mn>200</mml:mn> <mml:mi>μ</mml:mi> <mml:mi>V</mml:mi> <mml:msup><mml:mrow><mml:mi>K</mml:mi></mml:mrow> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:msup> </mml:math> ) and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>S</mml:mi> <mml:mo>∝</mml:mo> <mml:msup><mml:mrow><mml:mi>n</mml:mi></mml:mrow> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>2</mml:mn> <mml:mo>/</mml:mo> <mml:mi>D</mml:mi></mml:mrow> </mml:msup> </mml:math> in degenerate regimes (e.g. <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mfenced><mml:mrow><mml:mi>S</mml:mi></mml:mrow> </mml:mfenced> <mml:mo>≤</mml:mo> <mml:mn>150</mml:mn> <mml:mspace></mml:mspace> <mml:mi>μ</mml:mi> <mml:mi>V</mml:mi> <mml:msup><mml:mrow><mml:mi>K</mml:mi></mml:mrow> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:msup> </mml:math> ). Applying this approach to SrTiO<sub>3</sub>, few-layer Bi<sub>2</sub>O<sub>2</sub>Se and Pb<sub>1-x</sub>Sn<sub>x</sub>Te uncovers temperature-, doping- and alloy-induced crossovers between three-dimensional and lower-dimensional transport. The method offers a rapid, scattering independent framework to design quantum and thermoelectric properties. Curse of dimensionality ; Scaling ; Degenerate energy levels ; Seebeck coefficient ; Quantum dot ; Angle-resolved photoemission spectroscopy ; Quantum ; Thermoelectric materials ; Quantum tunnelling Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena ; 2D Materials and Applications
Authors: Haohong Song | Vassiliki‐Alexandra Glezakou | Zili Wu | De‐en Jiang
Source: Catalysis Science & Technology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Computational insights into hydrogen adsorption energies on medium-entropy oxides A DFT and machine learning study of hydrogen adsorption on 2000 random surface configurations of a prototypical medium-entropy oxide reveals important local environment descriptors. Adsorption ; Catalysis ; Hydrogen ; Chemistry ; Chemical physics ; Chemical engineering ; Nanotechnology ; Materials science ; Physical chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Asem S.A. Albotani
Source: New Materials Compounds and Applications (article, 2025-04-09)
Field: Chemistry — Organic Chemistry

SYNTHESIS, CHARACTERIZATION, IN SILICO SCREENING FOR MOLECULAR DOCKING AND COMPUTATIONAL EXPLORATION OF SOME NOVEL METAL COMPLEXES DERIVED FROM AMPICILLIN - ISATINE SCHIFF BASES The ampicillin - Isatine Schiff base ligand was prepared from the Isatine and ampicillin which is an antibiotic belonging to the aminopenicillin class of the penicillin family. The drug is used to prevent and treat several bacterial infections and its novel Ni, Co, Mn, Zn and Cu complexes have been synthesized. The characterization of these new complexes has been made by physical properties in addition to microanalysis and FT-IR spectroscopic technique of FT-IR and the electronic spectra, molar conductivity of complexes which indicated the validity of two doner atoms and therefore that this coordination occurred via a bidentate ligand with the two chloride atoms which was proved by the non-electrolyte complexes and the ligand donor atoms were the oxygen atom of the exocyclic carbonyl of cyclic (β-lactam ring) and the acyclic amide oxygen atom of the ampicillin, the magnetic susceptibility pointed and proved that the bivalent Mn and Co complexes (IIb-c) showed high spin octahedral geometry, while the bivalent Ni complex (IIa) shows low spin distorted octahedral geometry, but bivalent Cu complex (IId) and Zn complex (IIe) show low magnetic moment indicate low spin distorted octahedral geometry. The docking study revealed that the newly synthesized nickel complex (IIa) demonstrates significant potential in inhibiting the enzymes KacT, CinB and Tryptophanase. The strong interactions observed between the compound and the target enzymes suggest its viability as a promising therapeutic candidate. In silico ; Docking (animal) ; Chemistry ; Ampicillin ; Combinatorial chemistry ; Metal ; Computational biology ; Biochemistry ; Biology ; Organic chemistry ; Medicine ; Antibiotics Inorganic and Organometallic Chemistry ; Metal complexes synthesis and properties
Authors: Zhazira Mukatayeva | Yrysgul Bakytkarim | Wulipan Nuerbaheti | Yerbol Tileuberdi | Nurgul Shadin | Zhanar Assirbayeva | Laila Zhussupova
Source: ES Materials & Manufacturing (article, 2025-01-01)
Field: Chemistry — Electrochemistry

Electrochemical Sensor based on Silicon Carbide and Coke-Derived Carbon Nanocomposites for Sensitive Detection of Lead Ions The article presents the development of a highly selective and sensitive electrochemical sensor based on composite nanomaterials of silicon carbide (SiC) and coke-derived carbon (CDC).A notable feature of this fabrication process is its simplicity, which allows for a straightforward approach to creating the SiC@CDC nanocomposites that form the core of the sensor.The structural characteristics of the modified material were thoroughly analyzed using scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS).To assess the sensor's performance, the concentration of lead ions (Pb) in aqueous solutions was determined using differential pulse stripping voltammetry, a technique well-regarded for its sensitivity and selectivity in detecting heavy metals.The findings demonstrated that the recovery rate of the sensor ranged from 83.38% to 111.7%, which indicates a strong reliability in measurement capabilities.Furthermore, the standard deviation observed in the results from three parallel experiments was consistently low, at less than 0.2%.In conclusion, the synthesized SiC and coke-derived carbon nanocomposites exhibit significant potential as effective electrochemical sensors for detecting lead ions in various aqueous environments.Their reproducible results, coupled with the straightforward synthesis method, position them favorably for meeting the rigorous demands of actual analytical applications in the field. Silicon carbide ; Nanocomposite ; Coke ; Electrochemical gas sensor ; Electrochemistry ; Carbon fibers ; Silicon ; Lead (geology) ; Materials science ; Nanotechnology ; Ion ; Carbide ; Electrode ; Chemical engineering ; Metallurgy ; Chemistry ; Composite number ; Composite material ; Organic chemistry ; Engineering Electrochemical Analysis and Applications ; Gas Sensing Nanomaterials and Sensors ; Electrochemical sensors and biosensors
Authors: Yong‐Ju Kwon | Taeyang Kim | Jihwan Choi | Sang Eon Lee | Sungmin Cha | Soonchul Kwon
Source: C – Journal of Carbon Research (article, 2025-01-02)
Field: Materials Science — Materials Chemistry

Adsorption of Asymmetric and Linear Hazardous Gases on Graphene Oxides: Density Functional Study The introduction of functional groups, such as graphene oxide, can improve the reactivity between molecules, increasing the potential for their use in many fields such as gas sensing and adsorption. It was reported that that graphene materials are actively utilized in toxic gas sensor materials by modifying the surface with their chemical and structural stability. In order to understand the mechanisms of graphene and graphene oxides for adsorbing the hazardous gases, we classified the four gases (H2S, NH3, HF and COS) with their phases (two asymmetric and two linear), and conducted density functional theory calculations to determine the adsorption affinity, which represents the binding energy, bond distance, energy charge (Mulliken and Hirshfeld methods) and band gap between the HOMO (Highest Occupied Molecular Orbital) and the LUMO (Lowest Unoccupied Molecular Orbital). The results showed that introducing a functional group enhanced the binding energy with a narrowed band gap in asymmetric gas adsorption (H2S and NH3), while the results of the linear gases (HF and COS) showed lowered binding energy with a narrowed band gap. It is judged that the oxygen functional groups can narrow the band gap by introducing localized states between the valence and conduction bands or by forming new hybrid states through interactions with all the gases. However, from the differences in the phases, the linear gases stably interacted with a defect-free, porous and flat structure like with π–π interactions. In short, the theoretical findings confirm that the oxidation functional groups narrowed the band gap with a local interaction; however, linear gases showed enhanced binding energies with pristine graphene, which highlights the importance of surface material selection dependent on the target gases. Graphene ; Density functional theory ; Hazardous waste ; Adsorption ; Materials science ; Chemical physics ; Nanotechnology ; Chemical engineering ; Chemistry ; Computational chemistry ; Physical chemistry ; Waste management ; Engineering Graphene research and applications ; Gas Sensing Nanomaterials and Sensors ; Carbon Nanotubes in Composites
Authors: Joaquín Hernández‐Fernández | Katherine Liset Ortiz Paternina | H. Cano
Source: Polymers (article, 2025-06-30)
Field: Chemistry — Organic Chemistry

Computational Study of Catalytic Poisoning Mechanisms in Polypropylene Polymerization: The Impact of Dimethylamine and Diethylamine on the Deactivation of Ziegler–Natta Catalysts and Co-Catalysts In this study, density functional theory (DFT) was used to analyze the processes that govern the interactions among triethylaluminum (TEAL), the Ziegler-Natta (ZN) catalyst, and the inhibitory compounds dimethylamine (DMA) and diethylamine (DEA) during olefin polymerization. The structural and charge characteristics of these inhibitors were examined through steric maps and DFT calculations. Combined DFT calculations (D3-B3LYP/6-311++G(d,p)) and IR spectroscopic analysis show that the most efficient way to deactivate the ZN catalyst is via the initial formation of the TEAL·DMA complex. This step has a kinetic barrier of only 27 kcal mol<sup>-1</sup> and a negative ΔG, in stark contrast to the >120 kcal mol<sup>-1</sup> required to form TEAL·DEA. Once generated, TEAL·DMA adsorbs onto the TiCl<sub>4</sub>/MgCl<sub>2</sub> cluster with adsorption energies of -22.9 kcal mol<sup>-1</sup> in the gas phase and -25.4 kcal mol<sup>-1</sup> in n-hexane (SMD model), values 5-10 kcal mol<sup>-1</sup> more favorable than those for TEAL·DEA. This explains why, although dimethylamine is present at only 140 ppm, its impact on productivity (-19.6%) is practically identical to that produced by 170 ppm of diethylamine (-20%). The persistence of the ν(Al-N) band at ~615 cm<sup>-1</sup>, along with a >30% decrease in the Al-C/Ti-C bands between 500 and 900 cm<sup>-1</sup>, the downward shift of the N-H stretch from ~3300 to 3200 cm<sup>-1</sup>, and the +15 cm<sup>-1</sup> increase in ν(C-N) confirm Al←N coordination and blockage of alkyl transfer, establishing the TEAL·DMA → ZN pathway as the dominant catalytic poisoning mechanism. Diethylamine ; Dimethylamine ; Catalysis ; Chemistry ; Polymerization ; Steric effects ; Density functional theory ; Physical chemistry ; Computational chemistry ; Stereochemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds ; Inorganic Chemistry and Materials
Authors: George G. Njema | Rkia Zari | Elmostafa Elmesbahi | Abderrahmane Elmelouky | ABDELKHALEK El Rharib | A. Amine | Joshua K. Kibet | M. Zazoui
Source: Nano Select (article, 2025-12-13)
Field: Materials Science — Materials Chemistry

DFT Modeling and Impedance Spectroscopy Analysis of a High Performance Zirconia‐Based Solar Cell ABSTRACT The development of modern technologies requires a balanced approach that considers both environmental sustainability and economic feasibility. The large‐scale adoption of silicon‐based solar cells remains limited due to high production costs and environmental challenges. Herein, we present a chalcogenide‐based solar cell of the configuration, FTO/SnO 2 /SrZrS 3 /Cu‐MOF/C, made of affordable materials. The cell reports a theoretical power conversion efficiency of 32.28%. The simulation was carried out using SCAPS‐1D device simulator, whereas the optical parameters were determined using the density functional theory (DFT). The device exhibits an open‐circuit voltage ( V oc ) of 1.10 V, a short‐circuit current density ( J sc ) of 35.89 mA/cm 2 , and a fill factor (FF) of 82.20%. The absorption coefficient ( α ) of the perovskite compound, SrZrS 3 , was found to increase with low‐energy absorption, reaching its first peak at 13.74 eV with a magnitude of 2.44 × 10⁵ cm −1 . Further, the relative permittivity of the materials used in this work was measured using impedance spectroscopy analysis. It was found that high permittivity improves the cell's tolerance to various non‐idealities, particularly in the early stages of device development when the structure is optimized. Dielectric spectroscopy ; Perovskite (structure) ; Solar cell ; Electrical impedance ; Permittivity ; Work (physics) ; Absorption (acoustics) ; Energy conversion efficiency ; Voltage ; Spectroscopy Dielectric properties of ceramics ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Chandrababu Rejeeth | Sunny Chaudhary
Source: Preprints.org (preprint, 2025-09-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Metal Nanoparticles in Spectroscopic Biosensing: Innovation in Label Free Detection Plasmonic Metal Nanoparticle (PMNPs) have emerged as transformative agent in the realm of spectroscopic biosensing, offering unparalleled sensitivity, tunable optical properties and surface enhanced signal amplification. This review explores recent innovations in label free detection strategies that harness the Localized Surface Plasmon Resonance (LSPR) and Surface-Enhanced Raman Scattering (SERS) phenomena intrinsic to (PNPs). Emphasis is placed on the design, functionalization and integration of gold, silver and hybrid nanostructures within spectroscopic platform for real-time, non-invasive biomolecular recognition. Advances in fabrication techniques, bio interface engineering and multiplexed detection are critically examined, alongside emerging applications in clinical diagnostic, environmental monitoring, and point of care technologies. The review also highlights challenges related to reproducibility, biocompatibility, and regulatory translation, offering insights into future detection for scalable, robust and miniaturized biosensor development. By bridging nanophotonics with analytical biochemistry, (PMNP-based spectroscopic biosensing is poised to redefine the landscape of rapid, label free diagnostics. Nanophotonics ; Biosensor ; Raman scattering ; Surface plasmon resonance ; Plasmon ; Bridging (networking) ; Nanoparticle ; Nanostructure ; Surface plasmon Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection