jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Boxiang Sun | Wang Hui-yu | Songyan Zou | Xiang Shao
Source: PLoS ONE (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Optimized design of planar solid oxide fuel cell interconnectors Solid oxide fuel cells (SOFCs) are vital for alternative energy, powering motors effi-ciently. They offer fuel versatility and waste heat recovery, making them ideal for various applications. Optimizing interconnector structures is crucial for SOFC advancement. This paper introduces a novel 2D simulation model for interconnector SOFCs, aiming to enhance their performance. We initially construct a single half-cell model for a conventional interconnector SOFC, ensuring model accuracy. Subsequently, we propose an innovative interconnector SOFC model, which outperforms the conventional counterpart in various aspects. Solid oxide fuel cell ; Fuel cells ; Automotive engineering ; Computer science ; Planar ; Oxide ; Process engineering ; Mechanical engineering ; Effi ; Materials science ; Engineering ; Chemistry ; Chemical engineering ; Operating system ; Anode Advancements in Solid Oxide Fuel Cells ; Supercapacitor Materials and Fabrication ; Magnetic and transport properties of perovskites and related materials
Authors: Lin Fan | Yilei Shen | Doudou Lou | Ning Gu
Source: Advanced Healthcare Materials (review, 2024-06-27)
Field: Materials Science — Materials Chemistry

Progress in the Computer‐Aided Analysis in Multiple Aspects of Nanocatalysis Research Making the utmost of the differences and advantages of multiple disciplines, interdisciplinary integration breaks the science boundaries and accelerates the progress in mutual quests. As an organic connection of material science, enzymology, and biomedicine, nanozyme-related research is further supported by computer technology, which injects in new vitality, and contributes to in-depth understanding, unprecedented insights, and broadened application possibilities. Utilizing computer-aided first-principles method, high-speed and high-throughput mathematic, physic, and chemic models are introduced to perform atomic-level kinetic analysis for nanocatalytic reaction process, and theoretically illustrate the underlying nanozymetic mechanism and structure-function relationship. On this basis, nanozymes with desirable properties can be designed and demand-oriented synthesized without repeated trial-and-error experiments. Besides that, computational analysis and device also play an indispensable role in nanozyme-based detecting methods to realize automatic readouts with improved accuracy and reproducibility. Here, this work focuses on the crossing of nanocatalysis research and computational technology, to inspire the research in computer-aided analysis in nanozyme field to a greater extent. Data science ; Computer science ; Nanotechnology ; Materials science Machine Learning in Materials Science ; Nanomaterials for catalytic reactions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Nguyễn Thị Thanh Hương | Dang Nguyen Nha Khanh | Ngo Thi Tuong Vy | Le Hai Khoa | Nguyễn Thế Anh | Dang Vu Bao Tran | Tong Pham Phuong Thuan | Le Tu | Nguyễn Thanh Hà | Nguyen Ngoc Nghia | Nguyen Thi Kim Phuong
Source: Journal of Chemistry (article, 2024-03-20)
Field: Materials Science — Materials Chemistry

Eco-Friendly Coffee Waste-Based Carbon Dots Coupled to ZnBi-Layered Double Hydroxide Heterojunction: Enhanced Control of Interfacial Charge Transfer for Highly Efficient Visible-Light Catalytic Activity Using a simple, low cost, and excellent efficient approach, carbon dots (CDs) were fabricated via a one-pot hydrothermal process of coffee waste. Amazingly, the combination of 2% CDs with ZnBi2O4 to form a new and excellent heterogeneous photocatalyst enabled the complete decomposition of 2, 4-dichlorophenoxyacetic acid (2, 4-D) into CO2 and H2O. The findings of this study provide a new perspective on the utilization of agricultural waste for creating products of scientific and practical significance. More than 91% of 2, 4-D (initial concentration of 30 mg/L) was completely decomposed and dechlorinated using 1.0 g/L of CDs (2%)-ZnBi2O4 at pH 4.0 after 120 min of exposure to visible light (with k = 0.0178 min−1), and more than 86% of the decomposed 2, 4-D was mineralized into CO2 and H2O. There was no sign of catalyst deactivation after four cycles of reuse, demonstrating the durability and efficiency of CDs (2%)-ZnBi2O4. The significant improvement in the photocatalytic efficiency of CDs (2%)-ZnBi2O4 compared with that of bare CDs or ZnBi2O4 is due to the formation of defects at the interfaces of the heterojunction; therefore, the movement of photogenerated electrons at the interface between the two components is rapid. The mineralization of 2, 4-D by CDs (2%)-ZnBi2O4 upon exposure to visible light is induced mainly by the photogenerated holes, followed by O2•−, and finally OH• radicals. Chemistry ; Photocatalysis ; Heterojunction ; Catalysis ; Visible spectrum ; Hydroxide ; Mineralization (soil science) ; Hydrothermal circulation ; Decomposition ; Chemical engineering ; Optoelectronics ; Inorganic chemistry ; Organic chemistry ; Materials science Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Nanocluster Synthesis and Applications
Authors: Kaihua Zhang | Changru Ma | Sébastien Paul | Jérémie Zaffran
Source: Molecular Catalysis (article, 2024-10-13)
Field: Materials Science — Materials Chemistry

Unveiling the phenol direct carboxylation reaction mechanism at ZrO2 surface • For the first time, the direct carboxylation mechanism of phenol at ZrO 2 is elucidated • The reaction proceeds rather through an Eley Rideal than a Langmuir-Hinshelwood mechanism. • The monoclinic phase is more reactive than the tetragonal one, hence attesting the geometry effect ZrO 2 catalytic properties. • This work is expected to serve as a base for future work related to aromatics carboxylation at metal oxide surfaces. In the present context of environmental concerns, sustainable solutions must be proposed to dispose of waste CO 2 , a well-known greenhouse gas. Among the various emerging projects, upgrading CO 2 molecule into high-value added chemicals appears to be very promising. More particularly, the carboxylation of aromatic compounds to (di-) acid aromatic monomers is of great interest for the high performance polymer industry. Focusing on the direct phenol carboxylation to para -hydroxybenzoic acid as a model reaction, the reactivity of ZrO 2 was investigated in this paper, this material being recently reported in various experimental works for its catalytic efficiency. For the first time, we established the phenol carboxylation mechanism at the surface of a metal oxide material, showing that the reaction can only proceed through an Eley-Rideal mechanism. In this mechanism, CO 2 is strongly chemisorbed at the surface, whereas phenol is physisorbed close to the CO 2 adsorbate. Besides, while the monoclinic and the tetragonal phases often coexist in ZrO 2 particles, we demonstrated that only the monoclinic geometry exhibits a substantial activity. However, the selectivity remains a major challenge, the ortho - isomer being the most abundant product, as in the original Kolbe-Schmitt method. While most of the processes generally reported in literature for the direct carboxylation of phenol are achieved in liquid media, a very few theoretical knowledge is available to describe such a process at solid surfaces. Therefore, we expect the present manuscript to be a pioneer work, aiming at providing a better understanding of metal oxide surface reactivity, paving the road to the rational design of efficient solid catalysts for aromatics carboxylation reactions. While a multistep process (Langmuir-Hinshelwood mechanism) is often proposed in heterogeneous catalysis, at ZrO2 surface the direct carboxylation of aromatics can only proceed via a single step process (Eley-Rideal mechanism). While a multistep process (Langmuir-Hinshelwood mechanism) is often proposed in heterogeneous catalysis, at ZrO 2 surface the direct carboxylation of aromatics can only proceed via a single step process (Eley-Rideal mechanism). Carboxylation ; Phenol ; Catalysis ; Chemistry ; Mechanism (biology) ; Reaction mechanism ; Photochemistry ; Organic chemistry ; Combinatorial chemistry ; Philosophy Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis ; Catalytic Processes in Materials Science
Authors: Dalia I. Saleh | Samy F. Mahmoud | Safaa Eldin H. Etaiw
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Synergistic impact of nano-supramolecular coordination polymer based on cadmium, ethyl nicotinate and thiocyanate ligands as efficient catalyst to remove harmful elements from wastewater Under ultrasonication, cadmium nitrate tetrahydrates, ethyl nicotinate (EN), and potassium thiocyanate as connecting ligand self-assembled to form the nanosized supramolecular coordination polymer (NSCP1) and the crystalline supramolecular coordination polymer (SCP1) [Cd(EN)<sub>2</sub>(SCN)<sub>2</sub>]. Single crystal SCP1 X-ray diffraction (XRD) revealed that Cd<sup>II</sup> has an octahedral shape. The network structure of SCP1 is composed of chair conformation cyclic [Cd<sub>2</sub>(SCN)<sub>2</sub>] <sub><i>n</i></sub> building blocks that form a one dimensional (1D) chain with bilaterally coordinated EN. The 1D-chain is joined to the other by extensive hydrogen bonds, which arrange the chains into a three-dimensional network. By stacking π-π, the strands are fluttering the three-dimensional (3D) network even more. Several structural characterization methods and spectral analyses were used to analyze SCP1 and NSCP1. The heterogeneous catalysts SCP1 and NSCP1 have been shown to display exceptionally strong catalytic activity against the breakdown of the designated contaminant, indigo carmine (IC) color in very short durations under ultraviolet (UV) or ultrasonic wave conditions. The photoluminescence probing approach was utilized to determine the reactive oxygen species and reaction process using the disodium salt of terephthalic acid. Potassium thiocyanate ; Supramolecular chemistry ; Cadmium ; Thiocyanate ; Catalysis ; Chemistry ; Cadmium nitrate ; Sonication ; Coordination polymer ; Polymer ; Nitrate ; Nano- ; Coordination complex ; Polymer chemistry ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Materials science ; Metal ; Crystal structure ; Chromatography Metal-Organic Frameworks: Synthesis and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Crystallography and molecular interactions
Authors: Rikson Siburian | Kerista Tarigan | Yosia Gopas Oetama Manik | Fajar Hutagalung | Yatimah Alias | Yong Ching Chan | Boon Peng Chang | Jonathan Siow | Amanda Jiamin Ong | Jingfeng Huang | Suriati Paiman | Boon Tong Goh | Lisnawaty Simatupang | Ronn Goei | Alfred Iing Yoong Tok | Mohd Fakharul Zaman Raja Yahya | Fathan Bahfie
Source: Preprints.org (preprint, 2024-06-24)
Field: Materials Science — Materials Chemistry

Converting Candlenut Shell Waste into Graphene for Electrode Applications Graphene was synthesized through a two-step pyrolysis method using waste candlenut (Aleurites moluccanus) shells as the precursor. Cerium (Ce)/graphene composites were prepared via an impregnation technique. The resulting graphene and Ce/graphene were characterized using various analytical methods, including Scanning Electron Microscopy with Energy-Dispersive Spectroscopy (SEM-EDS), X-ray Diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), Transmission Electron Microscopy (TEM), Thermo Gravimetric Analysis (TGA), Fourier Transform Infrared (FTIR) spectroscopy, Cyclic Voltammetry (CV), and Linear Sweep Voltammetry (LSV). The bio-carbon produced predominantly exhibited a graphene structure with flat carbon morphology and an interlayer distance of 0.33 nm. This structural information is supported by XRD data, which shows a broad and weak peak at 2θ = 26° corresponding to the C (002) plane, indicative of graphene presence. FTIR, XPS, and Raman spectroscopy further confirmed the presence of graphene through the detection of Csp2 aromatic bonds and the characteristic D, G, and 2D peaks. Notably, the performance of cerium can be enhanced by the incorporation of graphene, attributed to the large surface area and chemical interactions between Ce and graphene. Consequently, candlenut-derived graphene shows potential as a supportive material for modifying the properties of cerium, thereby opening avenues for various advanced applications, such as sustainable and high-performance energy storage systems. Graphene ; Electrode ; Materials science ; Shell (structure) ; Environmental science ; Nanotechnology ; Physics ; Composite material Graphene research and applications ; Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications
Authors: Yuxin Zhang | Shiyi Feng | Jin Guo | Tao Rong | Zhixuan Liu | Xiangyi He | Guoxia Wang | Yue Wang
Source: Nanomaterials (article, 2024-08-16)
Field: Materials Science — Materials Chemistry

WS2 with Controllable Layer Number Grown Directly on W Film As a layered material with single/multi-atom thickness, two-dimensional transition metal sulfide WS2 has attracted extensive attention in the field of science for its excellent physical, chemical, optical, and electrical properties. The photoelectric properties of WS2 are even more promising than graphene. However, there are many existing preparation methods for WS2, but few reports on its direct growth on tungsten films. Therefore, this paper studies its preparation method and proposes an innovative two-dimensional material preparation method to grow large-sized WS2 with higher quality on metal film. In this experiment, it was found that the reaction temperature could regulate the growth direction of WS2. When the temperature was below 950 °C, the film showed horizontal growth, while when the temperature was above 1000 °C, the film showed vertical growth. At the same time, through Raman and band gap measurements, it is found that the different thicknesses of precursor film will lead to a difference in the number of layers of WS2. The number of layers of WS2 can be controlled by adjusting the thickness of the precursor. Materials science ; Raman spectroscopy ; Tungsten ; Photoelectric effect ; Graphene ; Sulfide ; Tungsten disulfide ; Layer (electronics) ; Band gap ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Composite material ; Optics ; Metallurgy 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Osuani Fyneface Idema | M. Abdulwahab | Innocent O. Arukalam | Chigoziri N. Njoku | Emeka E. Oguzie | C. K. Anyiam | I. C. Ekeke | B. I. Onyeachu
Source: Koroze a ochrana materialu (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Corrosion inhibition alternatives and a novel chromate-like option: Review Abstract Hexavalent chromium has dominated the corrosion inhibitor’s market as a benchmark alternative due to its unparalleled excellent corrosion inhibition properties. However, it was phased out because of its carcinogenic effects. Subsequently, many alternative inhibitors have been introduced into the inhibitor’s market but failed to meet the performance of this benchmark inhibitor. Recently, intelli-ion (AX1) was reported as a new alternative to hexavalent chromium based on Scanning Kelvin Probe (SKP) carried out on hot-dip galvanized steel (HDG) substrates for chromate and intelli-ion inhibitors. The intelli-ion system showed impressive performance at generation 1, with increased protection offered by the generation 2 product, showing no visible failure after 4 days test procedure. To further validate this, the cut edge corrosion performance of intelli-ion (AX1) and benzotriazole (BTA) was studied on galvanized steel specimen in 5wt.% NaCl solution using Scanning Vibrating Electrode Technique (SVET). From the SVET current density maps of AX1 (specimen A and B) vs. BTA (specimen C) after 24 h in 5 wt.% NaCl solution. The AX1 inhibitor had a better overall cut edge corrosion inhibition performance than the BTA. Chromate conversion coating ; Industrial chemistry ; Corrosion ; Metallurgy ; Materials science ; Engineering ; Biochemical engineering Corrosion Behavior and Inhibition ; Pigment Synthesis and Properties ; Nanomaterials for catalytic reactions
Authors: Xintong Zhao | Kyle Langlois | Jacob Furst | Yuan An | Xiaohua Hu | Diego Gomez Gualdron | Fernando J. Uribe‐Romo | Jane Greenberg
Source: Journal of Data and Information Science (article, 2024-07-19)
Field: Chemistry — Inorganic Chemistry

Research evolution of metal organic frameworks: A scientometric approach with human-in-the-loop Abstract Purpose This paper reports on a scientometric analysis bolstered by human-in-the-loop, domain experts, to examine the field of metal-organic frameworks (MOFs) research. Scientometric analyses reveal the intellectual landscape of a field. The study engaged MOF scientists in the design and review of our research workflow. MOF materials are an essential component in next-generation renewable energy storage and biomedical technologies. The research approach demonstrates how engaging experts, via human-in-the-loop processes, can help develop a comprehensive view of a field’s research trends, influential works, and specialized topics. Design/methodology/approach A scientometric analysis was conducted, integrating natural language processing (NLP), topic modeling, and network analysis methods. The analytical approach was enhanced through a human-in-the-loop iterative process involving MOF research scientists at selected intervals. MOF researcher feedback was incorporated into our method. The data sample included 65,209 MOF research articles. Python3 and software tool VOSviewer were used to perform the analysis. Findings The findings demonstrate the value of including domain experts in research workflows, refinement, and interpretation of results. At each stage of the analysis, the MOF researchers contributed to interpreting the results and method refinements targeting our focus on MOF research. This study identified influential works and their themes. Our findings also underscore four main MOF research directions and applications. Research limitations This study is limited by the sample (articles identified and referenced by the Cambridge Structural Database) that informed our analysis. Practical implications Our findings contribute to addressing the current gap in fully mapping out the comprehensive landscape of MOF research. Additionally, the results will help domain scientists target future research directions. Originality/value To the best of our knowledge, the number of publications collected for analysis exceeds those of previous studies. This enabled us to explore a more extensive body of MOF research compared to previous studies. Another contribution of our work is the iterative engagement of domain scientists, who brought in-depth, expert interpretation to the data analysis, helping hone the study. Workflow ; Computer science ; Data science ; Field (mathematics) ; Domain (mathematical analysis) ; Process (computing) ; Knowledge management ; Management science ; Systems engineering ; Engineering ; Database Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Covalent Organic Framework Applications
Authors: Daniela Ionescu | Maria Kovaci
Source: Polymers (article, 2024-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Prediction of the Specific Energy of Supercapacitors with Polymeric Materials Using Advanced Molecular Dynamics Simulations Supercapacitor/pseudocapacitor structures with electrodes and electrolytes based on conductive polymers, but not only, have been analyzed using <b>advanced molecular dynamics simulation</b> techniques. Results indicated in the literature were used to confirm the results obtained for the specific capacitance and energetic performances of the systems. New material classes like Polymer-MXene electrodes ((PANI)/Ti<sub>3</sub>C<sub>2</sub>, PFDs/Ti<sub>3</sub>C<sub>2</sub>T<i><sub>x</sub></i>) present increased capacitance in comparison with simple polymeric composites (PETC or PTh). Combinations of polymers and metallic oxide, like PANI/V<sub>2</sub>O<sub>5</sub>, present high capacitance, but new variants can provide improved performance. Different techniques, like electrode doping, adding different salts in the electrolyte (gel electrolyte), and using porous electrodes, can also improve performance. Steps for the non-invasive simulation method with HFSS (Ansys) are defined, and the materials are described at the molecular level as well as the interactions between atomic groups. Macroscopic properties of the system are determined (conductivity, specific energy) and represented on parametric graphs. A complex set of parameters is varied in order to optimize the structures through parameter correlation. Different stages of correlation are considered in order to establish the final sample design and improve energetic performance. An increase of about 8-28% can be obtained concerning the specific energy of the supercapacitor. Prediction, design, atypical behavior, and resonance are addressed using this technique. Supercapacitor ; Molecular dynamics ; Materials science ; Nanotechnology ; Energy (signal processing) ; Dynamics (music) ; Computational chemistry ; Chemistry ; Capacitance ; Physical chemistry ; Physics Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Fuel Cells and Related Materials
Authors: Theo A. Ellingsen | Stuart C. Thickett | Rebecca O. Fuller
Source: Australian Journal of Chemistry (article, 2024-09-11)
Field: Materials Science — Polymers and Plastics

The quantification of radical concentration in organic radical polymers: techniques and challenges The development of new high-tech applications based on organic radical polymers has driven significant and renewed focus on these open shell macromolecules. The versatility in synthetic methods makes them highly accessible materials for a variety of researchers from different backgrounds. Although numerous overviews of the synthesis, structure and properties are available, the determination of radical concentration has been largely overlooked. This primer outlines the methods available and the non-trivial nature of the characterisation process. Although quantitative electron paramagnetic resonance and magnetometry are the gold standard for direct measurement of paramagnetism, there also exists a wide range of highly accessible complimentary methods for indirect measure such as ultraviolet–visible spectroscopy, elemental analysis and infrared spectroscopy. Chemistry ; Biocatalysis ; Green chemistry ; Macromolecule ; Polymer ; Supramolecular chemistry ; Ionic liquid ; Organic chemistry ; Catalysis ; Crystal structure ; Biochemistry Conducting polymers and applications ; Analytical Chemistry and Sensors ; Advanced Chemical Sensor Technologies