jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jiebo Zeng | Yundan Liu | Zongyu Huang | Hui Qiao | Xiang Qi
Source: Catalysts (article, 2024-10-03)
Field: Materials Science — Materials Chemistry

Transition Metal Dichalcogenides in Electrocatalytic Water Splitting Two-dimensional transition metal dichalcogenides (TMDs), also known as MX2, have attracted considerable attention due to their structure analogous to graphene and unique properties. With superior electronic characteristics, tunable bandgaps, and an ultra-thin two-dimensional structure, they are positioned as significant contenders in advancing electrocatalytic technologies. This article provides a comprehensive review of the research progress of two-dimensional TMDs in the field of electrocatalytic water splitting. Based on their fundamental properties and the principles of electrocatalysis, strategies to enhance their electrocatalytic performance through layer control, doping, and interface engineering are discussed in detail. Specifically, this review delves into the basic structure, properties, reaction mechanisms, and measures to improve the catalytic performance of TMDs in electrocatalytic water splitting, including the creation of more active sites, doping, phase engineering, and the construction of heterojunctions. Research in these areas can provide a deeper understanding and guidance for the application of TMDs in the field of electrocatalytic water splitting, thereby promoting the development of related technologies and contributing to the solution of energy and environmental problems. TMDs hold great potential in electrocatalytic water splitting, and future research needs to further explore their catalytic mechanisms, develop new TMD materials, and optimize the performance of catalysts to achieve more efficient and sustainable energy conversion. Additionally, it is crucial to investigate the stability and durability of TMD catalysts during long-term reactions and to develop strategies to improve their longevity. Interdisciplinary cooperation will also bring new opportunities for TMD research, integrating the advantages of different fields to achieve the transition from basic research to practical application. Water splitting ; Transition metal ; Electrocatalyst ; Materials science ; Nanotechnology ; Chemistry ; Electrochemistry ; Catalysis ; Physical chemistry ; Electrode ; Photocatalysis 2D Materials and Applications ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Joseph Lantos | Narendra Kumar | Basudeb Saha
Source: Catalysts (review, 2024-05-10)
Field: Materials Science — Materials Chemistry

A Comprehensive Review of Fine Chemical Production Using Metal-Modified and Acidic Microporous and Mesoporous Catalytic Materials Fine chemicals are produced in small annual volume batch processes (often &lt;10,000 tonnes per year), with a high associated price (usually &gt;USD 10/kg). As a result of their usage in the production of speciality chemicals, in areas including agrochemicals, fragrances, and pharmaceuticals, the need for them will remain high for the foreseeable future. This review article assesses current methods used to produce fine chemicals with heterogeneous catalysts, including both well-established and newer experimental methods. A wide range of methods, utilising microporous and mesoporous catalysts, has been explored, including their preparation and modification before use in industry. Their potential drawbacks and benefits have been analysed, with their feasibility compared to newer, recently emerging catalysts. The field of heterogeneous catalysis for fine chemical production is a dynamic and ever-changing area of research. This deeper insight into catalytic behaviour and material properties will produce more efficient, selective, and sustainable processes in the fine chemical industry. The findings from this article will provide an excellent foundation for further exploration and a critical review in the field of fine chemical production using micro- and mesoporous heterogeneous catalysts. Mesoporous material ; Microporous material ; Fine chemical ; Catalysis ; Chemical industry ; Biochemical engineering ; Environmental science ; Production (economics) ; Nanotechnology ; Materials science ; Process engineering ; Waste management ; Chemical engineering ; Chemistry ; Engineering ; Organic chemistry ; Environmental engineering Mesoporous Materials and Catalysis ; Covalent Organic Framework Applications ; Polyoxometalates: Synthesis and Applications
Authors: Arash Khajeh | X. L. Lei | Weike Ye | Zhenze Yang | Linda Hung | Daniel Schweigert | Ha-Kyung Kwon
Source: Digital Discovery (article, 2024-12-04)
Field: Materials Science — Materials Chemistry

A materials discovery framework based on conditional generative models applied to the design of polymer electrolytes We introduce a computational materials discovery framework that integrates conditional generation, molecular dynamics simulations, evaluation, and feedback components to design polymer electrolytes with improved ionic conductivity. Generative grammar ; Polymer electrolytes ; Electrolyte ; Generative model ; Computer science ; Materials science ; Artificial intelligence ; Chemistry Machine Learning in Materials Science
Authors: Fatima Omar Al‐Qwairi | Syed Shaheen Shah | A. H. Shabi | Abuzar Khan | Md. Abdul Aziz
Source: Chemistry - An Asian Journal (review, 2024-07-17)
Field: Materials Science — Materials Chemistry

Stainless Steel Mesh in Electrochemistry: Comprehensive Applications and Future Prospects Stainless steel mesh (SSM) has emerged as a cornerstone in electrochemical applications owing to its exemplary versatility, electrical conductivity, mechanical robustness, and corrosion resistance. This state-of-the-art review delves into the diverse roles of SSM across a spectrum of electrochemical domains, including energy conversion and storage devices, water treatment technologies, electrochemical sensors, and catalysis. We meticulously explore its deployment in supercapacitors, batteries, and fuel cells, highlighting its utility as a current collector, electrode, and separator. The review further discusses the critical significance of SSM in water treatment processes, emphasizing its efficacy in supporting membranes and facilitating electrocoagulation, as well as its novel uses in electrochemical sensing and catalysis, which include electrosynthesis and bioelectrochemistry. Each section delineates the recent advancements, identifies the inherent challenges, and suggests future directions for leveraging SSM in electrochemical technologies. This comprehensive review showcases the current state of knowledge and articulates the novel integration of SSM with emerging materials and technologies, thereby establishing a new paradigm for sustainable and efficient electrochemical applications. Through critical analysis and insightful recommendations, this review positions itself as a seminal contribution, paving the way for researchers and practitioners to harness the full potential of SSM in advancing the electrochemistry frontiers. Electrochemistry ; Materials science ; Metallurgy ; Computer science ; Chemistry ; Electrode Anodic Oxide Films and Nanostructures ; Hydrogen embrittlement and corrosion behaviors in metals ; Advanced Machining and Optimization Techniques
Authors: Alexandre A. Schoepfer | Rubén Laplaza | Matthew D. Wodrich | Jérôme Waser | Clémence Corminbœuf
Source: ACS Catalysis (article, 2024-06-04)
Field: Materials Science — Materials Chemistry

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven approaches, in contrast to screening procedures based on intuition, have the potential to reduce the time and resources needed for reaction optimization by more rapidly identifying an ideal catalyst. These approaches, however, are often nontransferable and cannot be applied across different reactions. To overcome this drawback, we introduce a general featurization strategy for bidentate ligands that is coupled with an automated feature selection pipeline and Bayesian ridge regression to perform multivariate linear regression modeling. This approach, which is applicable to any reaction, incorporates electronic, steric, and topological features (rigidity/flexibility, branching, geometry, and constitution) and is well-suited for early stage ligand optimization. Using only small data sets, our workflow capably predicts the enantioselectivity of four metal-catalyzed asymmetric reactions. Uncertainty estimates provided by Bayesian ridge regression permit the use of Bayesian optimization to efficiently explore pools of prospective ligands. Finally, we constructed the BDL-Cu-2023 data set, composed of 312 bidentate ligands extracted from the Cambridge Structural Database, and screened it with this procedure to identify ligand candidates for a challenging asymmetric oxy-alkynylation reaction. Computer science ; Bayesian probability ; Chemistry ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Shuchi Zhang | Deqi Fan | Qingdian Yan | Yi Lu | Donglei Wu | Bing Fu | Ming Zhao
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Single-molecule fluorescence imaging of photocatalytic nanomaterials Single-molecule fluorescence imaging offers high spatiotemporal resolution and enables quantitative, operando studies of photocatalytic nanomaterials at the single- or sub-particle level. Nanomaterials ; Photocatalysis ; Fluorescence ; Molecule ; Materials science ; Nanotechnology ; Photochemistry ; Chemistry ; Optics ; Organic chemistry ; Physics ; Catalysis Quantum Dots Synthesis And Properties ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: R. Eric Sikma | Dayton J. Vogel | Raphael A. Reyes | Melissa Meyerson | Paul G. Kotula | Dorina F. Sava Gallis
Source: Advanced Materials (article, 2024-09-09)
Field: Chemistry — Inorganic Chemistry

High‐Entropy Metal‐Organic Frameworks (HEMOFs): A New Frontier in Materials Design for CO <sub>2</sub> Utilization High-entropy materials (HEMs) emerged as promising candidates for a diverse array of chemical transformations, including CO<sub>2</sub> utilization. However, traditional HEMs catalysts are nonporous, limiting their activity to surface sites. Designing HEMs with intrinsic porosity can open the door toward enhanced reactivity while maintaining the many benefits of high configurational entropy. Here, a synergistic experimental, analytical, and theoretical approach to design the first high-entropy metal-organic frameworks (HEMOFs) derived from polynuclear metal clusters is implemented, a novel class of porous HEMs that is highly active for CO<sub>2</sub> fixation under mild conditions and short reaction times, outperforming existing heterogeneous catalysts. HEMOFs with up to 15 distinct metals are synthesized (the highest number of metals ever incorporated into a single MOF) and, for the first time, homogenous metal mixing within individual clusters is directly observed via high-resolution scanning transmission electron microscopy. Importantly, density functional theory studies provide unprecedented insight into the electronic structures of HEMOFs, demonstrating that the density of states in heterometallic clusters is highly sensitive to metal composition. This work dramatically advances HEMOF materials design, paving the way for further exploration of HEMs and offers new avenues for the development of multifunctional materials with tailored properties for a wide range of applications. Materials science ; Frontier ; Metal-organic framework ; Nanotechnology ; High entropy alloys ; Metallurgy ; Physical chemistry ; Adsorption ; Microstructure Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Machine Learning in Materials Science
Authors: Omnia T. Nemr | Mohamed Sh. Abdel-wahab | Zeinab S. Hamza | Sayed A. Ahmed | Ashraf A. El‐Bassuony | Omayma F. Abdel-Gawad | Hussein S. Mohamed
Source: Journal of Polymers and the Environment (article, 2024-03-25)
Field: Materials Science — Materials Chemistry

Investigating the Anticancer and Antioxidant Potentials of a Polymer-Grafted Sodium Alginate Composite Embedded with CuO and TiO2 Nanoparticles Abstract In this study, we conducted the synthesis of a composite material by grafting an acrylonitrile-co-styrene (AN-co-St) polymer into sodium alginate and incorporating CuO (copper oxide) and TiO 2 (titanium dioxide) nanoparticles. The primary objective was to investigate the potential anticancer and antioxidant activities of the composite material. First, CuO and TiO 2 nanoparticles were synthesized and characterized for their size, morphology, and surface properties. Subsequently, these nanoparticles were integrated into the sodium alginate matrix, which had been grafted with the AN-co-St polymer, resulting in the formation of the composite material. To confirm successful nanoparticle incorporation and assess the structural integrity of the composite, various techniques such as X-ray diffraction analysis (XRD), scanning electron microscopy-energy dispersive X-ray analysis (SEM-EDX), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA) were employed. The composite material’s anticancer and antioxidant activities were then evaluated. In vitro cell viability assays using the HepG-2 cell line were performed to assess potential cytotoxic effects, while antioxidant (DPPH) assays were conducted to determine the composite’s ability to scavenge free radicals and protect against oxidative stress. Preliminary results indicate that the composite material demonstrated promising anticancer and antioxidant activities. The presence of CuO and TiO 2 nanoparticles within the composite contributed to these effects, as these nanoparticles are known to possess anticancer and antioxidant properties. Furthermore, the grafting of the AN-co-St polymer into sodium alginate enhanced the overall performance and stability of the composite material. Materials science ; Composite number ; Nanoparticle ; Polymer ; Antioxidant ; Sodium alginate ; Composite material ; Chemical engineering ; Composite film ; Sodium ; Nanotechnology ; Organic chemistry ; Metallurgy Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Eduardo Mayo Yanes | Sabyasachi Chakraborty | Renana Gershoni‐Poranne
Source: Scientific Data (article, 2024-01-19)
Field: Materials Science — Materials Chemistry

COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems Polycyclic aromatic systems are highly important to numerous applications, in particular to organic electronics and optoelectronics. High-throughput screening and generative models that can help to identify new molecules to advance these technologies require large amounts of high-quality data, which is expensive to generate. In this report, we present the largest freely available dataset of geometries and properties of cata-condensed poly(hetero)cyclic aromatic molecules calculated to date. Our dataset contains ~500k molecules comprising 11 types of aromatic and antiaromatic building blocks calculated at the GFN1-xTB level and is representative of a highly diverse chemical space. We detail the structure enumeration process and the methods used to provide various electronic properties (including HOMO-LUMO gap, adiabatic ionization potential, and adiabatic electron affinity). Additionally, we benchmark against a ~50k dataset calculated at the CAM-B3LYP-D3BJ/def2-SVP level and develop a fitting scheme to correct the xTB values to higher accuracy. These new datasets represent the second installment in the COMputational database of Polycyclic Aromatic Systems (COMPAS) Project. Aromaticity ; Chemical space ; Benchmark (surveying) ; Molecule ; Computer science ; Electron affinity (data page) ; Ionization energy ; Computational chemistry ; Adiabatic process ; Chemistry ; Ionization ; Chemical physics ; Materials science ; Physics ; Drug discovery ; Organic chemistry ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallography and molecular interactions
Authors: Jinkyoung Yoo | Chang‐Yong Nam | Ezra Bussmann
Source: ACS Nano (review, 2024-08-06)
Field: Materials Science — Materials Chemistry

Atomic Precision Processing of Two-Dimensional Materials for Next-Generation Microelectronics The growth of the information era economy is driving the pursuit of advanced materials for microelectronics, spurred by exploration into "Beyond CMOS" and "More than Moore" paradigms. Atomically thin 2D materials, such as transition metal dichalcogenides (TMDCs), show great potential for next-generation microelectronics due to their properties and defect engineering capabilities. This perspective delves into atomic precision processing (APP) techniques like atomic layer deposition (ALD), epitaxy, atomic layer etching (ALE), and atomic precision advanced manufacturing (APAM) for the fabrication and modification of 2D materials, essential for future semiconductor devices. Additive APP methods like ALD and epitaxy provide precise control over composition, crystallinity, and thickness at the atomic scale, facilitating high-performance device integration. Subtractive APP techniques, such as ALE, focus on atomic-scale etching control for 2D material functionality and manufacturing. In APAM, modification techniques aim at atomic-scale defect control, offering tailored device functions and improved performance. Achieving optimal performance and energy efficiency in 2D material-based microelectronics requires a comprehensive approach encompassing fundamental understanding, process modeling, and high-throughput metrology. The outlook for APP in 2D materials is promising, with ongoing developments poised to impact manufacturing and fundamental materials science. Integration with advanced metrology and codesign frameworks will accelerate the realization of next-generation microelectronics enabled by 2D materials. Microelectronics ; Atomic layer deposition ; Nanotechnology ; Atomic units ; Metrology ; Materials science ; Etching (microfabrication) ; Engineering physics ; Computer science ; Thin film ; Engineering ; Layer (electronics) ; Physics Electronic and Structural Properties of Oxides ; Ferroelectric and Negative Capacitance Devices ; Semiconductor materials and devices
Authors: Asma S. Al‐Wasidi | Hesham H. El-Feky | Reem Shah | Fawaz A. Saad | Ehab A. Abdelrahman
Source: Scientific Reports (article, 2024-09-16)
Field: Chemistry — Organic Chemistry

Simplified synthesis and identification of novel nanostructures consisting of cobalt borate and cobalt oxide for crystal violet dye removal from aquatic environments Crystal violet dye poses significant health risks to humans, including carcinogenic and mutagenic effects, as well as environmental hazards due to its persistence and toxicity in aquatic ecosystems. This study focuses on the efficient removal of crystal violet dye from aqueous media using novel Co<sub>3</sub>O<sub>4</sub>/Co<sub>3</sub>(BO<sub>3</sub>)<sub>2</sub> nanostructures synthesized via the Pechini sol-gel approach. The nanostructures, which were abbreviated to EN600 and EN800, were fabricated at calcination temperatures of 600 and 800 °C, respectively. X-ray diffraction (XRD) analysis revealed that the synthesized samples have a cubic Co<sub>3</sub>O<sub>4</sub> phase and an orthorhombic Co<sub>3</sub>(BO<sub>3</sub>)<sub>2</sub> phase, with mean crystal sizes of 43.82 nm and 52.93 nm for EN600 and EN800 samples, respectively. The Brunauer-Emmett-Teller (BET) surface areas of EN600 and EN800 samples were 65.80 and 43.76 m<sup>2</sup>/g, respectively, indicating a significant surface area available for adsorption. Optimal removal of crystal violet dye was achieved at a temperature of 298 K, a contact time of 70 min, and a pH of 10. The maximum adsorption capacities were found to be 284.09 mg/g for EN600 and 256.41 mg/g for EN800, which are notably higher compared to many conventional adsorbents. The adsorption process followed the pseudo-second-order kinetic model and fitted well with the Langmuir isotherm. The adsorption was exothermic, spontaneous, and physical in nature. Moreover, the adsorbents exhibited excellent reusability, retaining high efficiency after multiple regeneration cycles using 6 mol/L hydrochloric acid. These findings highlight the potential of these Co<sub>3</sub>O<sub>4</sub>/Co<sub>3</sub>(BO<sub>3</sub>)<sub>2</sub> nanostructures as effective and sustainable materials for water purification applications. Crystal violet ; Cobalt ; Aquatic ecosystem ; Environmental chemistry ; Boron ; Aqueous solution ; Aqueous medium ; Identification (biology) ; Chemistry ; Materials science ; Inorganic chemistry ; Microbiology ; Biology ; Organic chemistry ; Ecology Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Dye analysis and toxicity
Authors: Anna Lauko | Samuel J. Pellock | Ivan Anischanka | Kiera H. Sumida | David Juergens | Woody Ahern | Alex Shida | Andrew C. Hunt | Indrek Kalvet | Christoffer Norn | Ian R. Humphreys | Cooper S. Jamieson | Alex Kang | Evans Brackenbrough | Asim K. Bera | Banumathi Sankaran | K. N. Houk | David Baker
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-08-30)
Field: Materials Science — Materials Chemistry

Computational design of serine hydrolases Enzymes that proceed through multistep reaction mechanisms often utilize complex, polar active sites positioned with sub-angstrom precision to mediate distinct chemical steps, which makes their de novo construction extremely challenging. We sought to overcome this challenge using the classic catalytic triad and oxyanion hole of serine hydrolases as a model system. We used RFdiffusion<sup>1</sup> to generate proteins housing catalytic sites of increasing complexity and varying geometry, and a newly developed ensemble generation method called ChemNet to assess active site geometry and preorganization at each step of the reaction. Experimental characterization revealed novel serine hydrolases that catalyze ester hydrolysis with catalytic efficiencies (<i>k</i> <sub><i>cat</i></sub> /<i>K</i> <sub><i>m</i></sub> ) up to 3.8 x 10<sup>3</sup> M<sup>-1</sup> s<sup>-1</sup>, closely match the design models (Cα RMSDs < 1 Å), and have folds distinct from natural serine hydrolases. In silico selection of designs based on active site preorganization across the reaction coordinate considerably increased success rates, enabling identification of new catalysts in screens of as few as 20 designs. Our de novo buildup approach provides insight into the geometric determinants of catalysis that complements what can be obtained from structural and mutational studies of native enzymes (in which catalytic group geometry and active site makeup cannot be so systematically varied), and provides a roadmap for the design of industrially relevant serine hydrolases and, more generally, for designing complex enzymes that catalyze multi-step transformations. Serine ; Chemistry ; Computational biology ; Biochemistry ; Biochemical engineering ; Computer science ; Biology ; Enzyme ; Engineering Enzyme Structure and Function ; Protein Structure and Dynamics ; Enzyme Production and Characterization